 Entering Gaussian System, Link 0=g09
 Input=gly_H_Neu_CuCl_H2O.com
 Output=gly_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-4420.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      4421.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                31-Mar-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) OPT=(modredundant,CalcAll) Int=(Grid=UltraF
 ine) CPHF=(Grid=Fine) SCRF=PCM
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Mar 31 17:04:49 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Gly_H_Neu_CuCl_H2O_nodisp
 -------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -2.98633  -0.81682   1.12979 
 C                    -3.37494  -0.92059  -0.34944 
 N                    -1.5167   -0.7439    1.26918 
 H                    -3.37147  -1.6905    1.63921 
 H                    -3.43254   0.07007   1.55588 
 H                    -1.13443  -1.66426   1.10092 
 H                    -1.30247  -0.55682   2.23843 
 O                    -3.10817   0.27793  -0.91643 
 O                    -2.63454  -1.96845  -0.92345 
 H                    -4.44399  -1.11587  -0.41841 
 H                    -3.10487  -2.35063  -1.66124 
 C                     2.63355  -0.70561   0.8661 
 C                     3.67924   0.06666   0.04445 
 N                     4.73226  -0.88492  -0.39083 
 H                     4.1371    0.85022   0.62815 
 H                     3.21947   0.48082  -0.84225 
 H                     5.316    -1.19164   0.38041 
 H                     5.3426   -0.46096  -1.08076 
 H                     4.31063  -1.71181  -0.80586 
 O                     2.22768  -1.85271   0.20734 
 H                     1.54664  -1.65129  -0.44023 
 O                     1.6528    0.17288   1.1791 
 H                     3.07593  -1.01757   1.8166 
 O                    -1.1118    2.10499   1.30311 
 H                    -0.75913   2.95478   1.04026 
 H                    -1.13362   2.08362   2.25864 
 O                    -0.14153  -0.9005   -1.22823 
 H                     0.08317  -0.53312  -2.08413 
 H                    -0.92524  -1.46279  -1.34342 
 Cu                   -0.50052   0.59262   0.11999 
 Cl                    0.57634   2.04522  -1.21926 
 
 Add virtual bond connecting atoms O27        and H21        Dist= 3.80D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     31 NQM=       31 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          14           1           1           1           1          16          16           1
 AtmWgt=  12.0000000  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250   1.0078250  15.9949146  15.9949146   1.0078250
 NucSpn=           0           0           2           1           1           1           1           0           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460
 AtZNuc=   6.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000   1.0000000   8.0000000   8.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          12          14           1           1           1           1           1          16
 AtmWgt=   1.0078250  12.0000000  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  15.9949146
 NucSpn=           1           0           0           2           1           1           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          16           1          16           1           1          16           1           1          63
 AtmWgt=   1.0078250  15.9949146   1.0078250  15.9949146   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992
 NucSpn=           1           0           1           0           1           1           0           1           1           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000
 AtZNuc=   1.0000000   8.0000000   1.0000000   8.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000

  Atom        31
 IAtWgt=          35
 AtmWgt=  34.9688527
 NucSpn=           3
 AtZEff=   0.0000000
 NQMom=   -8.1650000
 NMagM=    0.8218740
 AtZNuc=  17.0000000
 Leave Link  101 at Wed Mar 31 17:04:49 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5329         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.478          calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0822         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0804         calculate D2E/DX2 analytically  !
 ! R5    R(2,8)                  1.3524         calculate D2E/DX2 analytically  !
 ! R6    R(2,9)                  1.4056         calculate D2E/DX2 analytically  !
 ! R7    R(2,10)                 1.0889         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.0107         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0101         calculate D2E/DX2 analytically  !
 ! R10   R(3,30)                 2.0346         calculate D2E/DX2 analytically  !
 ! R11   R(9,11)                 0.9548         calculate D2E/DX2 analytically  !
 ! R12   R(12,13)                1.5379         calculate D2E/DX2 analytically  !
 ! R13   R(12,20)                1.3837         calculate D2E/DX2 analytically  !
 ! R14   R(12,22)                1.3534         calculate D2E/DX2 analytically  !
 ! R15   R(12,23)                1.0938         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.4845         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.079          calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                1.0813         calculate D2E/DX2 analytically  !
 ! R19   R(14,17)                1.0147         calculate D2E/DX2 analytically  !
 ! R20   R(14,18)                1.014          calculate D2E/DX2 analytically  !
 ! R21   R(14,19)                1.0167         calculate D2E/DX2 analytically  !
 ! R22   R(20,21)                0.9611         calculate D2E/DX2 analytically  !
 ! R23   R(21,27)                2.0086         calculate D2E/DX2 analytically  !
 ! R24   R(24,25)                0.9569         calculate D2E/DX2 analytically  !
 ! R25   R(24,26)                0.956          calculate D2E/DX2 analytically  !
 ! R26   R(24,30)                2.0151         calculate D2E/DX2 analytically  !
 ! R27   R(27,28)                0.9581         calculate D2E/DX2 analytically  !
 ! R28   R(27,29)                0.9714         calculate D2E/DX2 analytically  !
 ! R29   R(27,30)                2.0435         calculate D2E/DX2 analytically  !
 ! R30   R(30,31)                2.2502         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.2683         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              108.0209         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              109.3563         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              110.4444         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              109.4494         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              109.274          calculate D2E/DX2 analytically  !
 ! A7    A(1,2,8)              107.1307         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,9)              108.1193         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,10)             108.7926         calculate D2E/DX2 analytically  !
 ! A10   A(8,2,9)              112.6776         calculate D2E/DX2 analytically  !
 ! A11   A(8,2,10)             109.0274         calculate D2E/DX2 analytically  !
 ! A12   A(9,2,10)             110.9512         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              108.3882         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              108.0904         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,30)             118.4086         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              104.3696         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,30)             108.375          calculate D2E/DX2 analytically  !
 ! A18   A(7,3,30)             108.3241         calculate D2E/DX2 analytically  !
 ! A19   A(2,9,11)             110.7622         calculate D2E/DX2 analytically  !
 ! A20   A(13,12,20)           111.1863         calculate D2E/DX2 analytically  !
 ! A21   A(13,12,22)           106.8793         calculate D2E/DX2 analytically  !
 ! A22   A(13,12,23)           109.4197         calculate D2E/DX2 analytically  !
 ! A23   A(20,12,22)           115.8288         calculate D2E/DX2 analytically  !
 ! A24   A(20,12,23)           107.2118         calculate D2E/DX2 analytically  !
 ! A25   A(22,12,23)           106.0955         calculate D2E/DX2 analytically  !
 ! A26   A(12,13,14)           108.4866         calculate D2E/DX2 analytically  !
 ! A27   A(12,13,15)           111.3563         calculate D2E/DX2 analytically  !
 ! A28   A(12,13,16)           109.9591         calculate D2E/DX2 analytically  !
 ! A29   A(14,13,15)           108.851          calculate D2E/DX2 analytically  !
 ! A30   A(14,13,16)           107.8603         calculate D2E/DX2 analytically  !
 ! A31   A(15,13,16)           110.2362         calculate D2E/DX2 analytically  !
 ! A32   A(13,14,17)           112.2694         calculate D2E/DX2 analytically  !
 ! A33   A(13,14,18)           111.0038         calculate D2E/DX2 analytically  !
 ! A34   A(13,14,19)           110.2944         calculate D2E/DX2 analytically  !
 ! A35   A(17,14,18)           107.293          calculate D2E/DX2 analytically  !
 ! A36   A(17,14,19)           107.6368         calculate D2E/DX2 analytically  !
 ! A37   A(18,14,19)           108.1734         calculate D2E/DX2 analytically  !
 ! A38   A(12,20,21)           110.787          calculate D2E/DX2 analytically  !
 ! A39   A(20,21,27)           159.7531         calculate D2E/DX2 analytically  !
 ! A40   A(25,24,26)           107.6269         calculate D2E/DX2 analytically  !
 ! A41   A(25,24,30)           113.1687         calculate D2E/DX2 analytically  !
 ! A42   A(26,24,30)           125.2374         calculate D2E/DX2 analytically  !
 ! A43   A(21,27,28)           107.2576         calculate D2E/DX2 analytically  !
 ! A44   A(21,27,29)           120.5456         calculate D2E/DX2 analytically  !
 ! A45   A(21,27,30)            99.3189         calculate D2E/DX2 analytically  !
 ! A46   A(28,27,29)           107.7713         calculate D2E/DX2 analytically  !
 ! A47   A(28,27,30)           110.5115         calculate D2E/DX2 analytically  !
 ! A48   A(29,27,30)           111.0659         calculate D2E/DX2 analytically  !
 ! A49   A(3,30,24)             90.566          calculate D2E/DX2 analytically  !
 ! A50   A(3,30,27)             88.8782         calculate D2E/DX2 analytically  !
 ! A51   A(24,30,31)            90.5795         calculate D2E/DX2 analytically  !
 ! A52   A(27,30,31)            89.71           calculate D2E/DX2 analytically  !
 ! A53   L(3,30,31,27,-1)      178.5882         calculate D2E/DX2 analytically  !
 ! A54   L(24,30,27,31,-1)     180.2895         calculate D2E/DX2 analytically  !
 ! A55   L(3,30,31,27,-2)      178.3012         calculate D2E/DX2 analytically  !
 ! A56   L(24,30,27,31,-2)     188.4958         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,8)            -70.2897         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,9)             51.4024         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,10)           171.9839         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,8)            168.9333         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,9)            -69.3747         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,10)            51.2069         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,8)             50.1044         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,9)            171.7965         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,10)           -67.622          calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -74.6469         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)            172.7886         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,30)            49.2351         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)             44.6683         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -67.8962         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,30)           168.5503         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)            165.015          calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)             52.4505         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,30)           -71.103          calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,11)           152.376          calculate D2E/DX2 analytically  !
 ! D20   D(8,2,9,11)           -89.4195         calculate D2E/DX2 analytically  !
 ! D21   D(10,2,9,11)           33.1512         calculate D2E/DX2 analytically  !
 ! D22   D(1,3,30,24)           75.9231         calculate D2E/DX2 analytically  !
 ! D23   D(1,3,30,27)          -95.5936         calculate D2E/DX2 analytically  !
 ! D24   D(6,3,30,24)         -160.1883         calculate D2E/DX2 analytically  !
 ! D25   D(6,3,30,27)           28.295          calculate D2E/DX2 analytically  !
 ! D26   D(7,3,30,24)          -47.5142         calculate D2E/DX2 analytically  !
 ! D27   D(7,3,30,27)          140.9691         calculate D2E/DX2 analytically  !
 ! D28   D(20,12,13,14)        -49.2241         calculate D2E/DX2 analytically  !
 ! D29   D(20,12,13,15)       -168.9953         calculate D2E/DX2 analytically  !
 ! D30   D(20,12,13,16)         68.5163         calculate D2E/DX2 analytically  !
 ! D31   D(22,12,13,14)       -176.5186         calculate D2E/DX2 analytically  !
 ! D32   D(22,12,13,15)         63.7103         calculate D2E/DX2 analytically  !
 ! D33   D(22,12,13,16)        -58.7781         calculate D2E/DX2 analytically  !
 ! D34   D(23,12,13,14)         69.0144         calculate D2E/DX2 analytically  !
 ! D35   D(23,12,13,15)        -50.7568         calculate D2E/DX2 analytically  !
 ! D36   D(23,12,13,16)       -173.2451         calculate D2E/DX2 analytically  !
 ! D37   D(13,12,20,21)        -82.6407         calculate D2E/DX2 analytically  !
 ! D38   D(22,12,20,21)         39.6069         calculate D2E/DX2 analytically  !
 ! D39   D(23,12,20,21)        157.7967         calculate D2E/DX2 analytically  !
 ! D40   D(12,13,14,17)        -70.9216         calculate D2E/DX2 analytically  !
 ! D41   D(12,13,14,18)        168.992          calculate D2E/DX2 analytically  !
 ! D42   D(12,13,14,19)         49.112          calculate D2E/DX2 analytically  !
 ! D43   D(15,13,14,17)         50.4035         calculate D2E/DX2 analytically  !
 ! D44   D(15,13,14,18)        -69.6828         calculate D2E/DX2 analytically  !
 ! D45   D(15,13,14,19)        170.4371         calculate D2E/DX2 analytically  !
 ! D46   D(16,13,14,17)        170.0084         calculate D2E/DX2 analytically  !
 ! D47   D(16,13,14,18)         49.922          calculate D2E/DX2 analytically  !
 ! D48   D(16,13,14,19)        -69.958          calculate D2E/DX2 analytically  !
 ! D49   D(12,20,21,27)        -49.6356         calculate D2E/DX2 analytically  !
 ! D50   D(20,21,27,28)        135.9973         calculate D2E/DX2 analytically  !
 ! D51   D(20,21,27,29)       -100.3313         calculate D2E/DX2 analytically  !
 ! D52   D(20,21,27,30)         20.986          calculate D2E/DX2 analytically  !
 ! D53   D(25,24,30,3)         177.9787         calculate D2E/DX2 analytically  !
 ! D54   D(25,24,30,31)         -3.9098         calculate D2E/DX2 analytically  !
 ! D55   D(26,24,30,3)          43.1022         calculate D2E/DX2 analytically  !
 ! D56   D(26,24,30,31)       -138.7863         calculate D2E/DX2 analytically  !
 ! D57   D(21,27,30,3)         -87.4334         calculate D2E/DX2 analytically  !
 ! D58   D(21,27,30,31)         94.2654         calculate D2E/DX2 analytically  !
 ! D59   D(28,27,30,3)         160.0857         calculate D2E/DX2 analytically  !
 ! D60   D(28,27,30,31)        -18.2155         calculate D2E/DX2 analytically  !
 ! D61   D(29,27,30,3)          40.5267         calculate D2E/DX2 analytically  !
 ! D62   D(29,27,30,31)       -137.7745         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    158 maximum allowed number of steps=    186.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 17:04:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.986326   -0.816815    1.129787
      2          6           0       -3.374937   -0.920587   -0.349436
      3          7           0       -1.516704   -0.743895    1.269183
      4          1           0       -3.371469   -1.690500    1.639214
      5          1           0       -3.432543    0.070072    1.555883
      6          1           0       -1.134425   -1.664258    1.100915
      7          1           0       -1.302471   -0.556824    2.238428
      8          8           0       -3.108174    0.277928   -0.916425
      9          8           0       -2.634536   -1.968453   -0.923448
     10          1           0       -4.443989   -1.115875   -0.418411
     11          1           0       -3.104866   -2.350631   -1.661238
     12          6           0        2.633547   -0.705612    0.866097
     13          6           0        3.679244    0.066660    0.044446
     14          7           0        4.732259   -0.884924   -0.390827
     15          1           0        4.137096    0.850221    0.628150
     16          1           0        3.219467    0.480818   -0.842250
     17          1           0        5.315996   -1.191644    0.380411
     18          1           0        5.342595   -0.460961   -1.080757
     19          1           0        4.310627   -1.711811   -0.805856
     20          8           0        2.227683   -1.852709    0.207342
     21          1           0        1.546640   -1.651292   -0.440232
     22          8           0        1.652799    0.172878    1.179100
     23          1           0        3.075933   -1.017569    1.816595
     24          8           0       -1.111801    2.104992    1.303107
     25          1           0       -0.759128    2.954779    1.040260
     26          1           0       -1.133618    2.083621    2.258644
     27          8           0       -0.141528   -0.900501   -1.228229
     28          1           0        0.083172   -0.533117   -2.084133
     29          1           0       -0.925242   -1.462794   -1.343423
     30         29           0       -0.500519    0.592615    0.119990
     31         17           0        0.576335    2.045219   -1.219256
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532934   0.000000
     3  N    1.478018   2.470663   0.000000
     4  H    1.082209   2.132488   2.114979   0.000000
     5  H    1.080387   2.148247   2.101233   1.763601   0.000000
     6  H    2.036794   2.770642   1.010702   2.301048   2.914832
     7  H    2.032744   3.335338   1.010112   2.434139   2.322945
     8  O    2.323853   1.352434   2.890291   3.236560   2.502144
     9  O    2.380294   1.405598   2.748949   2.680963   3.307489
    10  H    2.147355   1.088929   3.399315   2.390463   2.515418
    11  H    3.186921   1.959283   3.700166   3.376364   4.039436
    12  C    5.627155   6.133972   4.169955   6.134161   6.154262
    13  C    6.810897   7.133812   5.399524   7.439318   7.270624
    14  N    7.867240   8.107380   6.467230   8.392880   8.447822
    15  H    7.333061   7.779594   5.909110   7.990999   7.666078
    16  H    6.639627   6.759657   5.328169   7.369717   7.083007
    17  H    8.344496   8.725736   6.904794   8.792354   8.916871
    18  H    8.624620   8.760220   7.256187   9.211130   9.178067
    19  H    7.602187   7.739654   6.261025   8.061850   8.289125
    20  O    5.395356   5.706856   4.046901   5.781615   6.128116
    21  H    4.869198   4.976353   3.623471   5.339797   5.633812
    22  O    4.743775   5.367515   3.300657   5.378397   5.100317
    23  H    6.104342   6.805499   4.633236   6.484851   6.603877
    24  O    3.475750   4.123932   2.877717   4.429992   3.096876
    25  H    4.381021   4.877722   3.782396   5.362992   3.966680
    26  H    3.622068   4.566274   3.020039   4.431214   3.135811
    27  O    3.695960   3.350763   2.855294   4.390768   4.418605
    28  H    4.453267   3.888165   3.721392   5.209356   5.096450
    29  H    3.283614   2.698704   2.773509   3.864195   4.128221
    30  Cu   3.030746   3.282136   2.034585   3.970266   3.306298
    31  Cl   5.138268   5.016487   4.283958   6.140977   5.260580
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.596429   0.000000
     8  O    3.425994   3.729674   0.000000
     9  O    2.537895   3.710061   2.295781   0.000000
    10  H    3.682701   4.152164   1.993767   2.063025   0.000000
    11  H    3.461681   4.655509   2.732047   0.954780   2.205106
    12  C    3.895094   4.171051   6.091970   5.705255   7.204845
    13  C    5.223372   5.479030   6.858349   6.703903   8.221894
    14  N    6.103330   6.590796   7.943605   7.465078   9.179195
    15  H    5.859611   5.844798   7.430153   7.497158   8.865430
    16  H    5.228156   5.569129   6.331327   6.346249   7.839491
    17  H    6.507720   6.903574   8.649166   8.094099   9.792914
    18  H    6.939698   7.428532   8.484601   8.119846   9.830811
    19  H    5.769456   6.489109   7.681790   6.950898   8.783425
    20  O    3.483928   4.273946   5.854386   4.993321   6.741342
    21  H    3.092477   4.060851   5.061220   4.220938   6.014548
    22  O    3.339132   3.223083   5.202800   5.233283   6.433020
    23  H    4.319435   4.422742   6.884104   6.404801   7.845645
    24  O    3.774737   2.827799   3.499999   4.885614   4.943793
    25  H    4.634655   3.749958   4.063516   5.622412   5.681210
    26  H    3.922618   2.645916   4.152164   5.366355   5.325594
    27  O    2.644632   3.672004   3.207321   2.729194   4.383305
    28  H    3.592569   4.539284   3.493712   3.285318   4.858953
    29  H    2.461531   3.713858   2.824470   1.831326   3.654802
    30  Cu   2.541166   2.540102   2.823659   3.493116   4.331255
    31  Cl   4.697884   4.717639   4.097637   5.148471   5.986445
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.482507   0.000000
    13  C    7.401135   1.537855   0.000000
    14  N    8.073585   2.452876   1.484525   0.000000
    15  H    8.242133   2.176671   1.079030   2.098395   0.000000
    16  H    6.977466   2.160872   1.081273   2.087480   1.772168
    17  H    8.741996   2.769052   2.091688   1.014709   2.370737
    18  H    8.675679   3.345002   2.076343   1.014031   2.468358
    19  H    7.491949   2.573026   2.069932   1.016742   2.941172
    20  O    5.672354   1.383660   2.411958   2.750875   3.335981
    21  H    4.859675   1.944781   2.781056   3.276878   3.756257
    22  O    6.088595   1.353360   2.324909   3.614788   2.633262
    23  H    7.216277   1.093832   2.163342   2.762919   2.455017
    24  O    5.710711   4.702989   5.356598   6.779532   5.438836
    25  H    6.399059   4.993900   5.388137   6.851763   5.345279
    26  H    6.238099   4.889840   5.668725   7.088051   5.653336
    27  O    3.327423   3.482129   4.141666   4.945228   4.981746
    28  H    3.694020   3.903591   4.221648   4.960349   5.069951
    29  H    2.374873   4.256792   5.046454   5.766168   5.904609
    30  Cu   4.314869   3.473390   4.213402   5.461320   4.672479
    31  Cl   5.750660   4.018444   3.890975   5.152061   4.185684
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.947450   0.000000
    18  H    2.334846   1.633896   0.000000
    19  H    2.449403   1.639686   1.644735   0.000000
    20  O    2.744199   3.163011   3.646757   2.320577   0.000000
    21  H    2.739683   3.884942   4.029446   2.788721   0.961114
    22  O    2.575875   3.989842   4.373020   3.815253   2.319010
    23  H    3.055360   2.666610   3.720513   2.980552   2.001670
    24  O    5.099057   7.282565   7.343443   6.958336   5.293038
    25  H    5.049113   7.384806   7.307326   7.133556   5.720728
    26  H    5.579773   7.473462   7.718020   7.310011   5.567843
    27  O    3.654218   5.697109   5.503685   4.545141   2.929287
    28  H    3.522312   5.821519   5.354764   4.571071   3.404572
    29  H    4.605151   6.480600   6.352830   5.269280   3.535229
    30  Cu   3.844047   6.089601   6.057541   5.414305   3.664741
    31  Cl   3.094452   5.958238   5.386776   5.313296   4.467211
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.441537   0.000000
    23  H    2.798859   1.961855   0.000000
    24  O    4.920997   3.375123   5.248921   0.000000
    25  H    5.359507   3.684514   5.575835   0.956872   0.000000
    26  H    5.330787   3.546896   5.247200   0.956025   1.543897
    27  O    2.008616   3.188571   4.431333   4.047478   4.515601
    28  H    2.468697   3.689288   4.940343   4.456565   4.757806
    29  H    2.638463   3.960409   5.117943   4.446124   5.022399
    30  Cu   3.088661   2.436118   4.273426   2.015122   2.548253
    31  Cl   3.900329   3.227468   4.984481   3.035736   2.777800
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.695478   0.000000
    28  H    5.214174   0.958140   0.000000
    29  H    5.059186   0.971417   1.558797   0.000000
    30  Cu   2.682863   2.043518   2.542858   2.558647   0.000000
    31  Cl   3.875720   3.031942   2.763881   3.817893   2.250167
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.986326   -0.816815    1.129787
      2          6           0       -3.374937   -0.920587   -0.349436
      3          7           0       -1.516704   -0.743895    1.269183
      4          1           0       -3.371469   -1.690500    1.639214
      5          1           0       -3.432543    0.070072    1.555883
      6          1           0       -1.134425   -1.664258    1.100915
      7          1           0       -1.302471   -0.556824    2.238428
      8          8           0       -3.108174    0.277928   -0.916425
      9          8           0       -2.634536   -1.968453   -0.923448
     10          1           0       -4.443989   -1.115875   -0.418411
     11          1           0       -3.104866   -2.350631   -1.661238
     12          6           0        2.633547   -0.705612    0.866097
     13          6           0        3.679244    0.066660    0.044446
     14          7           0        4.732259   -0.884924   -0.390827
     15          1           0        4.137096    0.850221    0.628150
     16          1           0        3.219467    0.480818   -0.842250
     17          1           0        5.315996   -1.191644    0.380411
     18          1           0        5.342595   -0.460961   -1.080757
     19          1           0        4.310627   -1.711811   -0.805856
     20          8           0        2.227683   -1.852709    0.207342
     21          1           0        1.546640   -1.651292   -0.440232
     22          8           0        1.652799    0.172878    1.179100
     23          1           0        3.075933   -1.017569    1.816595
     24          8           0       -1.111801    2.104992    1.303107
     25          1           0       -0.759128    2.954779    1.040260
     26          1           0       -1.133618    2.083621    2.258644
     27          8           0       -0.141528   -0.900501   -1.228229
     28          1           0        0.083172   -0.533117   -2.084133
     29          1           0       -0.925242   -1.462794   -1.343423
     30         29           0       -0.500519    0.592615    0.119990
     31         17           0        0.576335    2.045219   -1.219256
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7337489      0.3003461      0.2664279
 Leave Link  202 at Wed Mar 31 17:04:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1688.7751537477 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2353
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    308.357 Ang**2
 GePol: Cavity volume                                =    323.416 Ang**3
 Leave Link  301 at Wed Mar 31 17:04:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.69D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 17:04:51 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 17:04:51 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41570507718    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Mar 31 17:04:54 2021, MaxMem=  4294967296 cpu:        41.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16609827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2347.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   1360    200.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2347.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-13 for   1353   1324.
 E= -2819.95786394643    
 DIIS: error= 1.95D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2819.95786394643     IErMin= 1 ErrMin= 1.95D-01
 ErrMax= 1.95D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D+01 BMatP= 3.15D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.402 Goal=   None    Shift=    0.000
 Gap=     0.475 Goal=   None    Shift=    0.000
 GapD=    0.402 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=5.63D-02 MaxDP=8.35D+00              OVMax= 9.79D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.40D-02    CP:  1.12D+00
 E= -2821.35090230610     Delta-E=       -1.393038359672 Rises=F Damp=T
 DIIS: error= 3.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2821.35090230610     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 3.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D+00 BMatP= 3.15D+01
 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01
 Coeff-Com: -0.241D+00 0.124D+01
 Coeff-En:   0.807D-01 0.919D+00
 Coeff:     -0.116D+00 0.112D+01
 Gap=    -0.307 Goal=   None    Shift=    0.000
 Gap=     0.501 Goal=   None    Shift=    0.000
 RMSDP=1.19D-02 MaxDP=1.59D+00 DE=-1.39D+00 OVMax= 6.83D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.24D-03    CP:  9.66D-01  2.16D-01
 E= -2821.84775829418     Delta-E=       -0.496855988075 Rises=F Damp=F
 DIIS: error= 1.22D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2821.84775829418     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 1.22D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D+01 BMatP= 3.66D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.342D+00 0.989D-02 0.648D+00
 Coeff:      0.342D+00 0.989D-02 0.648D+00
 Gap=     0.142 Goal=   None    Shift=    0.000
 Gap=     0.166 Goal=   None    Shift=    0.000
 RMSDP=5.83D-03 MaxDP=3.90D-01 DE=-4.97D-01 OVMax= 8.09D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.36D-03    CP:  9.64D-01  1.59D-01  4.93D-01
 E= -2820.66766985383     Delta-E=        1.180088440347 Rises=F Damp=F
 DIIS: error= 7.92D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -2821.84775829418     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 7.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D+00 BMatP= 3.66D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.282D+00 0.378D-02 0.457D+00 0.257D+00
 Coeff:      0.282D+00 0.378D-02 0.457D+00 0.257D+00
 Gap=     0.023 Goal=   None    Shift=    0.000
 Gap=    -0.073 Goal=   None    Shift=    0.000
 RMSDP=5.68D-03 MaxDP=5.65D-01 DE= 1.18D+00 OVMax= 8.90D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.02D-03    CP:  9.34D-01  3.65D-02  4.96D-01  1.64D-01
 E= -2822.20910428147     Delta-E=       -1.541434427642 Rises=F Damp=F
 DIIS: error= 3.17D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2822.20910428147     IErMin= 5 ErrMin= 3.17D-02
 ErrMax= 3.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D+00 BMatP= 3.66D+00
 IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com:  0.211D+00 0.185D-01 0.269D+00 0.217D+00 0.284D+00
 Coeff-En:   0.229D+00 0.000D+00 0.317D+00 0.174D+00 0.280D+00
 Coeff:      0.217D+00 0.126D-01 0.284D+00 0.203D+00 0.283D+00
 Gap=     0.107 Goal=   None    Shift=    0.000
 Gap=    -0.118 Goal=   None    Shift=    0.000
 RMSDP=3.46D-03 MaxDP=2.24D-01 DE=-1.54D+00 OVMax= 5.62D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.12D-03    CP:  9.25D-01  1.75D-02  5.02D-01  1.51D-01  9.97D-02
 E= -2823.13511154525     Delta-E=       -0.926007263778 Rises=F Damp=F
 DIIS: error= 4.11D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.13511154525     IErMin= 5 ErrMin= 3.17D-02
 ErrMax= 4.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D+00 BMatP= 3.66D+00
 IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01
 Coeff-Com: -0.708D-01 0.186D+00 0.751D-01 0.471D-01 0.247D+00 0.515D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.291D+00 0.709D+00
 Coeff:     -0.483D-01 0.127D+00 0.513D-01 0.321D-01 0.261D+00 0.577D+00
 Gap=     0.087 Goal=   None    Shift=    0.000
 Gap=     0.132 Goal=   None    Shift=    0.000
 RMSDP=1.40D-03 MaxDP=7.86D-02 DE=-9.26D-01 OVMax= 2.94D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-03    CP:  9.31D-01  4.95D-02  6.06D-01  1.88D-01  1.24D-01
                    CP:  7.65D-01
 E= -2823.43194108679     Delta-E=       -0.296829541538 Rises=F Damp=F
 DIIS: error= 1.96D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.43194108679     IErMin= 7 ErrMin= 1.96D-02
 ErrMax= 1.96D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-01 BMatP= 2.44D+00
 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
 Coeff-Com:  0.138D-02 0.127D-01-0.344D-01 0.130D-01 0.201D+00 0.219D+00
 Coeff-Com:  0.587D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.411D-01 0.000D+00
 Coeff-En:   0.959D+00
 Coeff:      0.111D-02 0.102D-01-0.277D-01 0.105D-01 0.170D+00 0.176D+00
 Coeff:      0.660D+00
 Gap=     0.065 Goal=   None    Shift=    0.000
 Gap=     0.105 Goal=   None    Shift=    0.000
 RMSDP=9.70D-04 MaxDP=6.07D-02 DE=-2.97D-01 OVMax= 1.02D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.86D-04    CP:  9.32D-01  3.26D-02  5.37D-01  2.11D-01  2.37D-01
                    CP:  7.24D-01  8.14D-01
 E= -2823.48133938526     Delta-E=       -0.049398298475 Rises=F Damp=F
 DIIS: error= 2.06D-02 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.48133938526     IErMin= 7 ErrMin= 1.96D-02
 ErrMax= 2.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-01 BMatP= 5.12D-01
 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
 Coeff-Com: -0.744D-02 0.147D-01 0.484D-02 0.337D-02 0.628D-01-0.113D+00
 Coeff-Com:  0.351D+00 0.685D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.252D+00 0.748D+00
 Coeff:     -0.598D-02 0.119D-01 0.389D-02 0.271D-02 0.504D-01-0.912D-01
 Coeff:      0.331D+00 0.697D+00
 Gap=     0.055 Goal=   None    Shift=    0.000
 Gap=     0.092 Goal=   None    Shift=    0.000
 RMSDP=9.25D-04 MaxDP=5.08D-02 DE=-4.94D-02 OVMax= 3.67D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  9.38D-01  5.23D-02  5.82D-01  2.08D-01  3.75D-01
                    CP:  5.37D-01  1.05D+00  9.87D-01
 E= -2823.52337945233     Delta-E=       -0.042040067065 Rises=F Damp=F
 DIIS: error= 1.20D-02 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.52337945233     IErMin= 9 ErrMin= 1.20D-02
 ErrMax= 1.20D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 3.76D-01
 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
 Coeff-Com:  0.470D-02-0.581D-02-0.104D-02-0.580D-02 0.110D-01-0.262D-01
 Coeff-Com:  0.170D+00 0.422D+00 0.431D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.218D+00 0.782D+00
 Coeff:      0.414D-02-0.511D-02-0.919D-03-0.510D-02 0.966D-02-0.231D-01
 Coeff:      0.150D+00 0.398D+00 0.473D+00
 Gap=     0.091 Goal=   None    Shift=    0.000
 Gap=     0.149 Goal=   None    Shift=    0.000
 RMSDP=4.06D-04 MaxDP=2.08D-02 DE=-4.20D-02 OVMax= 1.24D-01

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  9.35D-01  4.38D-02  5.68D-01  1.88D-01  3.76D-01
                    CP:  5.66D-01  9.30D-01  9.45D-01  1.25D+00
 E= -2823.56050916036     Delta-E=       -0.037129708028 Rises=F Damp=F
 DIIS: error= 7.28D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.56050916036     IErMin=10 ErrMin= 7.28D-03
 ErrMax= 7.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-02 BMatP= 1.67D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02
 Coeff-Com:  0.458D-02-0.559D-02-0.732D-03-0.570D-02 0.110D-01-0.252D-01
 Coeff-Com:  0.169D+00 0.416D+00 0.415D+00 0.217D-01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.425D-02-0.519D-02-0.678D-03-0.529D-02 0.102D-01-0.234D-01
 Coeff:      0.156D+00 0.386D+00 0.385D+00 0.929D-01
 Gap=     0.095 Goal=   None    Shift=    0.000
 Gap=     0.150 Goal=   None    Shift=    0.000
 RMSDP=8.09D-05 MaxDP=5.05D-03 DE=-3.71D-02 OVMax= 4.01D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.66D-05    CP:  9.35D-01  4.41D-02  5.68D-01  1.87D-01  3.86D-01
                    CP:  5.60D-01  9.10D-01  9.24D-01  1.35D+00  1.07D+00
 E= -2823.56341517565     Delta-E=       -0.002906015297 Rises=F Damp=F
 DIIS: error= 8.49D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.56341517565     IErMin=10 ErrMin= 7.28D-03
 ErrMax= 8.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-02 BMatP= 3.35D-02
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-02
 Coeff-Com: -0.271D-02 0.317D-02 0.579D-02-0.122D-02 0.265D-02-0.377D-01
 Coeff-Com:  0.597D-01 0.330D+00 0.100D+01 0.509D+01-0.545D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.251D-02 0.294D-02 0.537D-02-0.113D-02 0.246D-02-0.350D-01
 Coeff:      0.554D-01 0.306D+00 0.928D+00 0.471D+01-0.498D+01
 Gap=     0.088 Goal=   None    Shift=    0.000
 Gap=     0.110 Goal=   None    Shift=    0.000
 RMSDP=7.10D-04 MaxDP=3.94D-02 DE=-2.91D-03 OVMax= 3.05D-01

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  9.37D-01  4.60D-02  5.64D-01  2.09D-01  3.41D-01
                    CP:  5.81D-01  1.05D+00  1.07D+00  5.15D-01 -2.31D-01
                    CP: -3.00D+00
 E= -2823.52809267650     Delta-E=        0.035322499158 Rises=F Damp=F
 DIIS: error= 3.71D-03 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2823.56341517565     IErMin=12 ErrMin= 3.71D-03
 ErrMax= 3.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 3.35D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com: -0.197D-02 0.203D-03 0.966D-02-0.308D-03-0.514D-02 0.199D-02
 Coeff-Com:  0.600D-01-0.202D-01-0.547D-01 0.990D+00-0.156D+01 0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.197D-02 0.203D-03 0.966D-02-0.308D-03-0.514D-02 0.199D-02
 Coeff:      0.600D-01-0.202D-01-0.547D-01 0.990D+00-0.156D+01 0.158D+01
 Gap=     0.108 Goal=   None    Shift=    0.000
 Gap=     0.097 Goal=   None    Shift=    0.000
 RMSDP=5.09D-04 MaxDP=2.66D-02 DE= 3.53D-02 OVMax= 2.08D-01

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.01D-04    CP:  9.38D-01  4.92D-02  5.59D-01  2.15D-01  3.50D-01
                    CP:  5.75D-01  1.05D+00  9.54D-01  9.50D-02 -1.23D+00
                    CP: -3.00D+00  2.50D+00
 E= -2823.51902146641     Delta-E=        0.009071210087 Rises=F Damp=F
 DIIS: error= 4.67D-03 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2823.56341517565     IErMin=12 ErrMin= 3.71D-03
 ErrMax= 4.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.131D-02-0.245D-02 0.887D-02-0.240D-02-0.520D-02 0.730D-02
 Coeff-Com:  0.939D-01 0.414D-01-0.514D+00-0.709D+00 0.783D+00 0.713D+00
 Coeff-Com:  0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.308D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.969D+00
 Coeff:      0.131D-02-0.245D-02 0.887D-02-0.240D-02-0.520D-02 0.730D-02
 Coeff:      0.939D-01 0.414D-01-0.514D+00-0.709D+00 0.783D+00 0.713D+00
 Coeff:      0.584D+00
 Gap=     0.094 Goal=   None    Shift=    0.000
 Gap=     0.105 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=1.30D-02 DE= 9.07D-03 OVMax= 7.06D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  9.36D-01  4.55D-02  5.59D-01  2.06D-01  3.26D-01
                    CP:  6.06D-01  1.03D+00  9.25D-01  1.44D-01 -7.44D-01
                    CP: -3.00D+00  2.22D+00  8.59D-01
 E= -2823.52431171925     Delta-E=       -0.005290252844 Rises=F Damp=F
 DIIS: error= 1.45D-03 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2823.56341517565     IErMin=14 ErrMin= 1.45D-03
 ErrMax= 1.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02
 Coeff-Com:  0.152D-02-0.211D-02 0.459D-02-0.111D-02-0.991D-03 0.102D-02
 Coeff-Com:  0.102D-01-0.548D-02-0.228D+00-0.178D+00 0.287D+00 0.294D-01
 Coeff-Com: -0.401D-01 0.112D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.150D-02-0.208D-02 0.453D-02-0.110D-02-0.977D-03 0.101D-02
 Coeff:      0.101D-01-0.540D-02-0.225D+00-0.175D+00 0.283D+00 0.290D-01
 Coeff:     -0.395D-01 0.112D+01
 Gap=     0.095 Goal=   None    Shift=    0.000
 Gap=     0.112 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=5.34D-03 DE=-5.29D-03 OVMax= 1.40D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  9.36D-01  4.35D-02  5.56D-01  2.02D-01  3.26D-01
                    CP:  6.12D-01  1.01D+00  9.20D-01  1.45D-01 -5.97D-01
                    CP: -3.00D+00  2.37D+00  9.85D-01  1.55D+00
 E= -2823.52524188688     Delta-E=       -0.000930167626 Rises=F Damp=F
 DIIS: error= 5.12D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2823.56341517565     IErMin=15 ErrMin= 5.12D-04
 ErrMax= 5.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 3.45D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03
 Coeff-Com:  0.123D-02-0.158D-02 0.143D-02-0.748D-03-0.307D-03 0.235D-04
 Coeff-Com: -0.885D-02-0.116D-01-0.455D-01-0.214D+00 0.213D+00-0.736D-01
 Coeff-Com: -0.143D+00 0.534D+00 0.749D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.122D-02-0.157D-02 0.143D-02-0.744D-03-0.306D-03 0.233D-04
 Coeff:     -0.881D-02-0.116D-01-0.453D-01-0.213D+00 0.212D+00-0.732D-01
 Coeff:     -0.142D+00 0.531D+00 0.750D+00
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.115 Goal=   None    Shift=    0.000
 RMSDP=5.72D-05 MaxDP=3.27D-03 DE=-9.30D-04 OVMax= 1.68D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.36D-01  4.33D-02  5.55D-01  2.02D-01  3.30D-01
                    CP:  6.08D-01  1.01D+00  9.14D-01  1.42D-01 -6.03D-01
                    CP: -3.00D+00  2.49D+00  1.10D+00  1.85D+00  1.49D+00
 E= -2823.52546742633     Delta-E=       -0.000225539455 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2823.56341517565     IErMin=15 ErrMin= 5.12D-04
 ErrMax= 6.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 4.10D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03
 Coeff-Com:  0.636D-03-0.729D-03-0.154D-03-0.207D-03-0.613D-03-0.892D-04
 Coeff-Com:  0.989D-02 0.238D-01-0.604D-01-0.303D+00 0.330D+00-0.241D-01
 Coeff-Com:  0.406D-01-0.231D+00-0.167D+00 0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.633D-03-0.726D-03-0.153D-03-0.205D-03-0.610D-03-0.887D-04
 Coeff:      0.984D-02 0.237D-01-0.601D-01-0.301D+00 0.329D+00-0.240D-01
 Coeff:      0.404D-01-0.229D+00-0.166D+00 0.138D+01
 Gap=     0.095 Goal=   None    Shift=    0.000
 Gap=     0.116 Goal=   None    Shift=    0.000
 RMSDP=7.57D-05 MaxDP=4.16D-03 DE=-2.26D-04 OVMax= 1.37D-02

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.36D-01  4.23D-02  5.53D-01  2.00D-01  3.32D-01
                    CP:  6.09D-01  9.96D-01  9.14D-01  1.62D-01 -5.19D-01
                    CP: -3.00D+00  2.51D+00  1.15D+00  2.23D+00  2.32D+00
                    CP:  2.22D+00
 E= -2823.52595130797     Delta-E=       -0.000483881638 Rises=F Damp=F
 DIIS: error= 4.33D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=11 EnMin= -2823.56341517565     IErMin=17 ErrMin= 4.33D-04
 ErrMax= 4.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 4.10D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
 Coeff-Com:  0.227D-03-0.329D-03-0.224D-03 0.135D-03-0.722D-03 0.335D-03
 Coeff-Com:  0.169D-01 0.169D-01-0.109D+00-0.490D+00 0.509D+00 0.406D-01
 Coeff-Com:  0.139D+00-0.217D+00-0.283D+00 0.436D+00 0.941D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.226D-03-0.328D-03-0.223D-03 0.134D-03-0.719D-03 0.333D-03
 Coeff:      0.168D-01 0.169D-01-0.108D+00-0.488D+00 0.506D+00 0.404D-01
 Coeff:      0.138D+00-0.216D+00-0.282D+00 0.434D+00 0.941D+00
 Gap=     0.094 Goal=   None    Shift=    0.000
 Gap=     0.117 Goal=   None    Shift=    0.000
 RMSDP=4.72D-05 MaxDP=2.11D-03 DE=-4.84D-04 OVMax= 1.10D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.69D-06    CP:  9.36D-01  4.20D-02  5.52D-01  1.99D-01  3.35D-01
                    CP:  6.07D-01  9.91D-01  9.11D-01  1.67D-01 -5.00D-01
                    CP: -3.00D+00  2.54D+00  1.19D+00  2.41D+00  2.88D+00
                    CP:  3.00D+00  2.01D+00
 E= -2823.52622721182     Delta-E=       -0.000275903852 Rises=F Damp=F
 DIIS: error= 4.38D-04 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=11 EnMin= -2823.56341517565     IErMin=17 ErrMin= 4.33D-04
 ErrMax= 4.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.31D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
 Coeff-Com:  0.384D-03-0.516D-03-0.267D-03 0.247D-03-0.428D-03 0.150D-03
 Coeff-Com:  0.127D-01-0.112D-02-0.111D+00-0.549D+00 0.542D+00 0.276D-01
 Coeff-Com:  0.135D+00 0.125D+00 0.124D-01-0.596D+00-0.640D+00 0.204D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.382D-03-0.514D-03-0.266D-03 0.246D-03-0.426D-03 0.149D-03
 Coeff:      0.127D-01-0.112D-02-0.111D+00-0.547D+00 0.539D+00 0.275D-01
 Coeff:      0.135D+00 0.124D+00 0.123D-01-0.593D+00-0.637D+00 0.204D+01
 Gap=     0.094 Goal=   None    Shift=    0.000
 Gap=     0.120 Goal=   None    Shift=    0.000
 RMSDP=8.64D-05 MaxDP=3.98D-03 DE=-2.76D-04 OVMax= 1.99D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.50D-05    CP:  9.36D-01  4.20D-02  5.50D-01  1.99D-01  3.40D-01
                    CP:  6.02D-01  9.82D-01  9.03D-01  1.55D-01 -5.18D-01
                    CP: -3.00D+00  2.65D+00  1.27D+00  2.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.52661168520     Delta-E=       -0.000384473376 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=11 EnMin= -2823.56341517565     IErMin=19 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-05 BMatP= 1.31D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com:  0.324D-03-0.435D-03 0.213D-03-0.761D-04 0.232D-03-0.737D-03
 Coeff-Com:  0.677D-03 0.491D-02-0.159D-01-0.103D+00 0.111D+00-0.819D-01
 Coeff-Com: -0.153D-01 0.277D+00 0.142D+00 0.690D-01-0.227D+01 0.134D+00
 Coeff-Com:  0.275D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.323D-03-0.433D-03 0.213D-03-0.758D-04 0.231D-03-0.734D-03
 Coeff:      0.675D-03 0.489D-02-0.158D-01-0.103D+00 0.111D+00-0.816D-01
 Coeff:     -0.152D-01 0.276D+00 0.141D+00 0.688D-01-0.227D+01 0.134D+00
 Coeff:      0.275D+01
 Gap=     0.095 Goal=   None    Shift=    0.000
 DSYEVD-2 returned Info=      167500 IAlg= 4 N=   471 NDim=   471 NE2=     9117261 trying  DSYEV.
 Gap=     0.125 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=1.03D-02 DE=-3.84D-04 OVMax= 5.46D-02

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.70D-05    CP:  9.37D-01  4.20D-02  5.45D-01  1.98D-01  3.49D-01
                    CP:  5.89D-01  9.53D-01  8.79D-01  1.24D-01 -5.39D-01
                    CP: -3.00D+00  2.87D+00  1.44D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.52723994730     Delta-E=       -0.000628262103 Rises=F Damp=F
 DIIS: error= 5.45D-04 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=11 EnMin= -2823.56341517565     IErMin=19 ErrMin= 3.67D-04
 ErrMax= 5.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 9.55D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com: -0.913D-04-0.301D-03 0.897D-03-0.264D-03 0.280D-03-0.430D-03
 Coeff-Com:  0.262D-02 0.121D-01 0.149D-01 0.786D-01-0.697D-01-0.514D-01
 Coeff-Com: -0.201D-01-0.194D-02-0.146D+00 0.964D+00-0.709D+00-0.115D+01
 Coeff-Com:  0.135D+01 0.732D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.910D-04-0.300D-03 0.893D-03-0.263D-03 0.279D-03-0.428D-03
 Coeff:      0.261D-02 0.121D-01 0.148D-01 0.783D-01-0.695D-01-0.512D-01
 Coeff:     -0.201D-01-0.194D-02-0.146D+00 0.960D+00-0.707D+00-0.115D+01
 Coeff:      0.134D+01 0.733D+00
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.125 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=1.83D-03 DE=-6.28D-04 OVMax= 9.72D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.52726667326     Delta-E=       -0.000026725954 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=10 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 9.55D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.176D-04 0.974D-04-0.670D-04 0.720D-04-0.712D-04 0.338D-02
 Coeff-Com:  0.122D-02-0.380D-02 0.309D-01-0.263D-01 0.259D-01 0.446D-01
 Coeff-Com: -0.140D+00-0.186D+00-0.107D+00 0.104D+01 0.159D+00-0.126D+01
 Coeff-Com: -0.176D+00 0.159D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.176D-04 0.973D-04-0.669D-04 0.719D-04-0.711D-04 0.338D-02
 Coeff:      0.122D-02-0.379D-02 0.309D-01-0.263D-01 0.258D-01 0.446D-01
 Coeff:     -0.140D+00-0.186D+00-0.107D+00 0.104D+01 0.158D+00-0.126D+01
 Coeff:     -0.176D+00 0.159D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.125 Goal=   None    Shift=    0.000
 RMSDP=3.34D-05 MaxDP=2.32D-03 DE=-2.67D-05 OVMax= 1.15D-02

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.34D-05    CP:  1.00D+00
 E= -2823.52734289329     Delta-E=       -0.000076220032 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin= 9 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.558D-04 0.266D-04-0.235D-04 0.342D-03-0.681D-03-0.275D-03
 Coeff-Com:  0.608D-02 0.332D-01-0.282D-01 0.121D-01 0.979D-02-0.473D-01
 Coeff-Com: -0.260D-01-0.885D-01 0.218D+00 0.395D-01-0.317D+00 0.570D-01
 Coeff-Com:  0.124D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.557D-04 0.266D-04-0.234D-04 0.342D-03-0.680D-03-0.275D-03
 Coeff:      0.608D-02 0.331D-01-0.281D-01 0.120D-01 0.977D-02-0.472D-01
 Coeff:     -0.260D-01-0.884D-01 0.217D+00 0.394D-01-0.317D+00 0.569D-01
 Coeff:      0.124D+00 0.101D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=3.71D-05 MaxDP=2.67D-03 DE=-7.62D-05 OVMax= 1.30D-02

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  1.00D+00  1.87D+00
 E= -2823.52739780973     Delta-E=       -0.000054916444 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin= 8 EnMin= -2823.56341517565     IErMin=19 ErrMin= 1.14D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 1.46D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.378D-04 0.347D-04 0.423D-03-0.846D-03 0.377D-03 0.986D-02
 Coeff-Com:  0.206D-01-0.162D-01-0.212D-02 0.446D-02-0.114D-01 0.324D-02
 Coeff-Com:  0.121D+00-0.434D+00 0.610D-01 0.356D+00 0.109D-01-0.586D+00
 Coeff-Com:  0.471D+00 0.991D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.377D-04 0.347D-04 0.422D-03-0.845D-03 0.376D-03 0.985D-02
 Coeff:      0.206D-01-0.162D-01-0.212D-02 0.445D-02-0.114D-01 0.323D-02
 Coeff:      0.121D+00-0.433D+00 0.610D-01 0.356D+00 0.108D-01-0.585D+00
 Coeff:      0.471D+00 0.991D+00
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=1.82D-03 DE=-5.49D-05 OVMax= 8.86D-03

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.64D-06    CP:  1.00D+00  2.39D+00  1.27D+00
 E= -2823.52743298971     Delta-E=       -0.000035179973 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin= 7 EnMin= -2823.56341517565     IErMin=18 ErrMin= 1.14D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 1.46D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.194D-03-0.336D-03 0.655D-03 0.151D-02 0.327D-02 0.340D-01
 Coeff-Com: -0.276D-01-0.174D-01 0.185D-01 0.242D-02-0.503D-01 0.145D+00
 Coeff-Com: -0.708D+00 0.102D+00 0.800D+00-0.303D+00-0.598D-01-0.538D+00
 Coeff-Com: -0.462D+00 0.206D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.194D-03-0.335D-03 0.654D-03 0.151D-02 0.326D-02 0.340D-01
 Coeff:     -0.276D-01-0.174D-01 0.185D-01 0.242D-02-0.502D-01 0.145D+00
 Coeff:     -0.707D+00 0.102D+00 0.799D+00-0.303D+00-0.598D-01-0.537D+00
 Coeff:     -0.462D+00 0.206D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=4.15D-03 DE=-3.52D-05 OVMax= 2.01D-02

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  1.00D+00  3.00D+00  2.23D+00  2.51D+00
 E= -2823.52748817242     Delta-E=       -0.000055182713 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin= 6 EnMin= -2823.56341517565     IErMin=17 ErrMin= 1.14D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 1.46D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.490D-03 0.154D-02 0.186D-03-0.121D-01-0.410D-01 0.381D-01
 Coeff-Com:  0.254D-02 0.284D-01 0.315D-01 0.589D-02-0.176D+00-0.333D+00
 Coeff-Com:  0.293D+00 0.346D+00-0.390D+00 0.297D+00 0.266D+00-0.108D+01
 Coeff-Com:  0.403D+00 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.489D-03 0.154D-02 0.185D-03-0.121D-01-0.410D-01 0.381D-01
 Coeff:      0.254D-02 0.283D-01 0.314D-01 0.589D-02-0.176D+00-0.332D+00
 Coeff:      0.293D+00 0.346D+00-0.390D+00 0.297D+00 0.266D+00-0.108D+01
 Coeff:      0.402D+00 0.132D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=2.06D-03 DE=-5.52D-05 OVMax= 9.87D-03

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.84D-06    CP:  1.00D+00  3.00D+00  2.21D+00  3.00D+00  1.95D+00
 E= -2823.52752202642     Delta-E=       -0.000033854001 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin= 5 EnMin= -2823.56341517565     IErMin=20 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-04-0.112D-02-0.155D-01-0.969D-01 0.896D-01-0.322D-02
 Coeff-Com: -0.638D-02 0.129D+00 0.149D+00-0.324D+00-0.327D+00 0.261D+00
 Coeff-Com:  0.277D+00-0.152D-01-0.368D+00 0.707D+00-0.768D-01-0.117D+01
 Coeff-Com:  0.210D+00 0.159D+01
 Coeff:     -0.634D-04-0.112D-02-0.155D-01-0.969D-01 0.896D-01-0.322D-02
 Coeff:     -0.638D-02 0.129D+00 0.149D+00-0.324D+00-0.327D+00 0.261D+00
 Coeff:      0.277D+00-0.152D-01-0.368D+00 0.707D+00-0.768D-01-0.117D+01
 Coeff:      0.210D+00 0.159D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=3.47D-05 MaxDP=3.34D-03 DE=-3.39D-05 OVMax= 1.62D-02

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.00D+00  3.00D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00
 E= -2823.52755893322     Delta-E=       -0.000036906798 Rises=F Damp=F
 DIIS: error= 5.79D-05 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin= 4 EnMin= -2823.56341517565     IErMin=20 ErrMin= 5.79D-05
 ErrMax= 5.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 8.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-02-0.403D-02-0.295D-01 0.270D-01-0.653D-02-0.151D-01
 Coeff-Com:  0.649D-01 0.530D-01 0.162D-01-0.180D+00-0.870D-01 0.240D+00
 Coeff-Com:  0.316D+00-0.754D+00-0.222D+00 0.110D+01-0.128D+00-0.122D+01
 Coeff-Com: -0.278D-01 0.186D+01
 Coeff:      0.129D-02-0.403D-02-0.295D-01 0.270D-01-0.653D-02-0.151D-01
 Coeff:      0.649D-01 0.530D-01 0.162D-01-0.180D+00-0.870D-01 0.240D+00
 Coeff:      0.316D+00-0.754D+00-0.222D+00 0.110D+01-0.128D+00-0.122D+01
 Coeff:     -0.278D-01 0.186D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=4.07D-05 MaxDP=3.90D-03 DE=-3.69D-05 OVMax= 1.89D-02

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  1.00D+00  3.00D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.52758968738     Delta-E=       -0.000030754160 Rises=F Damp=F
 DIIS: error= 7.84D-05 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -2823.56341517565     IErMin=19 ErrMin= 5.79D-05
 ErrMax= 7.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.346D-02-0.645D-02 0.239D-02-0.474D-02 0.119D-01
 Coeff-Com:  0.530D-03 0.787D-02 0.274D-01-0.452D-01 0.163D-01 0.169D+00
 Coeff-Com: -0.266D+00-0.298D+00 0.516D+00 0.150D+00-0.329D+00-0.593D+00
 Coeff-Com:  0.530D+00 0.111D+01
 Coeff:     -0.118D-04 0.346D-02-0.645D-02 0.239D-02-0.474D-02 0.119D-01
 Coeff:      0.530D-03 0.787D-02 0.274D-01-0.452D-01 0.163D-01 0.169D+00
 Coeff:     -0.266D+00-0.298D+00 0.516D+00 0.150D+00-0.329D+00-0.593D+00
 Coeff:      0.530D+00 0.111D+01
 Gap=     0.096 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=2.27D-03 DE=-3.08D-05 OVMax= 1.10D-02

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.00D+00  3.00D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00
 E= -2823.52760268933     Delta-E=       -0.000013001953 Rises=F Damp=F
 DIIS: error= 9.11D-05 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin= 3 EnMin= -2823.56341517565     IErMin=18 ErrMin= 5.79D-05
 ErrMax= 9.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02 0.309D-02-0.458D-02 0.171D-02 0.937D-02 0.118D-01
 Coeff-Com: -0.993D-01 0.168D-01 0.880D-01-0.991D-02-0.114D+00 0.270D+00
 Coeff-Com:  0.141D+00-0.637D+00-0.121D+00 0.109D+01 0.195D+00-0.161D+01
 Coeff-Com: -0.980D-01 0.186D+01
 Coeff:      0.115D-02 0.309D-02-0.458D-02 0.171D-02 0.937D-02 0.118D-01
 Coeff:     -0.993D-01 0.168D-01 0.880D-01-0.991D-02-0.114D+00 0.270D+00
 Coeff:      0.141D+00-0.637D+00-0.121D+00 0.109D+01 0.195D+00-0.161D+01
 Coeff:     -0.980D-01 0.186D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=2.17D-03 DE=-1.30D-05 OVMax= 1.06D-02

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  1.00D+00  3.00D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  2.05D+00
 E= -2823.52761305012     Delta-E=       -0.000010360786 Rises=F Damp=F
 DIIS: error= 2.68D-05 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 2.68D-05
 ErrMax= 2.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-02 0.680D-02 0.566D-03 0.572D-02 0.288D-02-0.686D-01
 Coeff-Com:  0.505D-01 0.956D-01-0.116D+00-0.103D+00 0.276D+00 0.186D+00
 Coeff-Com: -0.501D+00-0.198D+00 0.541D+00 0.423D+00-0.720D+00-0.764D+00
 Coeff-Com:  0.468D+00 0.142D+01
 Coeff:     -0.656D-02 0.680D-02 0.566D-03 0.572D-02 0.288D-02-0.686D-01
 Coeff:      0.505D-01 0.956D-01-0.116D+00-0.103D+00 0.276D+00 0.186D+00
 Coeff:     -0.501D+00-0.198D+00 0.541D+00 0.423D+00-0.720D+00-0.764D+00
 Coeff:      0.468D+00 0.142D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.00D-03 DE=-1.04D-05 OVMax= 9.88D-03

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.00D+00  3.00D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00  3.00D+00  1.95D+00
 E= -2823.52761847759     Delta-E=       -0.000005427478 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.128D-02 0.368D-02-0.525D-02 0.572D-03 0.342D-01
 Coeff-Com: -0.229D-01-0.508D-01 0.247D-01 0.258D-01 0.434D-01 0.270D-01
 Coeff-Com: -0.103D+00-0.215D+00 0.120D+00 0.368D+00-0.172D+00-0.448D+00
 Coeff-Com:  0.231D+00 0.114D+01
 Coeff:     -0.146D-02 0.128D-02 0.368D-02-0.525D-02 0.572D-03 0.342D-01
 Coeff:     -0.229D-01-0.508D-01 0.247D-01 0.258D-01 0.434D-01 0.270D-01
 Coeff:     -0.103D+00-0.215D+00 0.120D+00 0.368D+00-0.172D+00-0.448D+00
 Coeff:      0.231D+00 0.114D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=9.78D-06 MaxDP=9.48D-04 DE=-5.43D-06 OVMax= 4.62D-03

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  7.55D-06    CP:  1.00D+00  3.00D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  2.29D+00
 E= -2823.52762003526     Delta-E=       -0.000001557663 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 1.55D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 5.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-02 0.107D-02 0.440D-02-0.532D-02 0.391D-01-0.272D-01
 Coeff-Com: -0.275D-01-0.700D-02 0.245D-01 0.856D-01 0.967D-02-0.102D+00
 Coeff-Com: -0.170D+00 0.134D+00 0.187D+00 0.209D-01-0.203D+00-0.375D+00
 Coeff-Com:  0.208D+00 0.121D+01
 Coeff:     -0.192D-02 0.107D-02 0.440D-02-0.532D-02 0.391D-01-0.272D-01
 Coeff:     -0.275D-01-0.700D-02 0.245D-01 0.856D-01 0.967D-02-0.102D+00
 Coeff:     -0.170D+00 0.134D+00 0.187D+00 0.209D-01-0.203D+00-0.375D+00
 Coeff:      0.208D+00 0.121D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=5.91D-06 MaxDP=4.21D-04 DE=-1.56D-06 OVMax= 2.04D-03

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.00D+00  3.00D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  3.00D+00  1.54D+00
 E= -2823.52762089549     Delta-E=       -0.000000860229 Rises=F Damp=F
 DIIS: error= 9.51D-06 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 9.51D-06
 ErrMax= 9.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 5.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.945D-03 0.131D-02-0.107D-02-0.797D-01 0.266D-01 0.935D-01
 Coeff-Com: -0.266D-01-0.132D-01-0.409D-01-0.970D-01 0.135D+00 0.128D+00
 Coeff-Com:  0.643D-02-0.235D+00 0.483D-01 0.258D+00-0.192D+00-0.677D+00
 Coeff-Com:  0.258D+00 0.141D+01
 Coeff:     -0.945D-03 0.131D-02-0.107D-02-0.797D-01 0.266D-01 0.935D-01
 Coeff:     -0.266D-01-0.132D-01-0.409D-01-0.970D-01 0.135D+00 0.128D+00
 Coeff:      0.643D-02-0.235D+00 0.483D-01 0.258D+00-0.192D+00-0.677D+00
 Coeff:      0.258D+00 0.141D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=5.19D-04 DE=-8.60D-07 OVMax= 2.57D-03

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  3.00D+00  2.11D+00  1.34D+00
 E= -2823.52762136635     Delta-E=       -0.000000470859 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 9.51D-06
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.108D-02 0.605D-03 0.706D-02-0.290D-02-0.148D-02
 Coeff-Com: -0.197D-01 0.983D-02 0.218D-01 0.345D-01 0.195D-02-0.525D-01
 Coeff-Com: -0.101D+00-0.206D-01 0.146D+00 0.150D+00-0.301D-01-0.432D+00
 Coeff-Com:  0.769D-01 0.121D+01
 Coeff:      0.107D-02-0.108D-02 0.605D-03 0.706D-02-0.290D-02-0.148D-02
 Coeff:     -0.197D-01 0.983D-02 0.218D-01 0.345D-01 0.195D-02-0.525D-01
 Coeff:     -0.101D+00-0.206D-01 0.146D+00 0.150D+00-0.301D-01-0.432D+00
 Coeff:      0.769D-01 0.121D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=2.59D-04 DE=-4.71D-07 OVMax= 8.73D-04

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.00D+00  3.00D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  3.00D+00  2.19D+00  2.03D+00  1.14D+00
 E= -2823.52762159497     Delta-E=       -0.000000228628 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=18 ErrMin= 9.51D-06
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.121D-02 0.142D-03-0.372D-02 0.391D-02 0.365D-02
 Coeff-Com:  0.787D-02-0.522D-02-0.109D-01 0.813D-01-0.285D-01-0.147D+00
 Coeff-Com: -0.589D-01 0.136D+00 0.219D+00 0.880D-01-0.319D+00-0.673D+00
 Coeff-Com:  0.546D+00 0.116D+01
 Coeff:      0.151D-02-0.121D-02 0.142D-03-0.372D-02 0.391D-02 0.365D-02
 Coeff:      0.787D-02-0.522D-02-0.109D-01 0.813D-01-0.285D-01-0.147D+00
 Coeff:     -0.589D-01 0.136D+00 0.219D+00 0.880D-01-0.319D+00-0.673D+00
 Coeff:      0.546D+00 0.116D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=1.79D-04 DE=-2.29D-07 OVMax= 8.84D-04

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  1.00D+00  3.00D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  3.00D+00  2.40D+00  2.35D+00  1.80D+00  1.99D+00
 E= -2823.52762185203     Delta-E=       -0.000000257056 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-02 0.212D-02 0.563D-03-0.111D-01 0.384D-01-0.175D-01
 Coeff-Com: -0.476D-01-0.113D-01 0.688D-01 0.416D-01-0.608D-01-0.131D-01
 Coeff-Com:  0.402D-01-0.274D-01-0.149D+00 0.292D+00-0.112D+00-0.821D+00
 Coeff-Com:  0.127D+00 0.166D+01
 Coeff:     -0.284D-02 0.212D-02 0.563D-03-0.111D-01 0.384D-01-0.175D-01
 Coeff:     -0.476D-01-0.113D-01 0.688D-01 0.416D-01-0.608D-01-0.131D-01
 Coeff:      0.402D-01-0.274D-01-0.149D+00 0.292D+00-0.112D+00-0.821D+00
 Coeff:      0.127D+00 0.166D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=2.59D-04 DE=-2.57D-07 OVMax= 1.12D-03

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  5.55D-07    CP:  1.00D+00  3.00D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  3.00D+00  2.60D+00  3.00D+00
                    CP:  2.59D+00
 E= -2823.52762207687     Delta-E=       -0.000000224837 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02 0.129D-02 0.495D-03-0.296D-02-0.219D-01 0.126D-01
 Coeff-Com:  0.190D-01-0.314D-01 0.104D-01 0.694D-01 0.216D-01-0.899D-01
 Coeff-Com: -0.788D-01-0.346D-01 0.170D+00 0.255D+00-0.586D+00-0.358D+00
 Coeff-Com:  0.172D+00 0.147D+01
 Coeff:     -0.182D-02 0.129D-02 0.495D-03-0.296D-02-0.219D-01 0.126D-01
 Coeff:      0.190D-01-0.314D-01 0.104D-01 0.694D-01 0.216D-01-0.899D-01
 Coeff:     -0.788D-01-0.346D-01 0.170D+00 0.255D+00-0.586D+00-0.358D+00
 Coeff:      0.172D+00 0.147D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=2.52D-04 DE=-2.25D-07 OVMax= 1.08D-03

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.00D+00  3.00D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.52762221738     Delta-E=       -0.000000140509 Rises=F Damp=F
 DIIS: error= 4.48D-06 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 4.48D-06
 ErrMax= 4.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-03-0.552D-03 0.334D-04-0.655D-02-0.379D-02 0.173D-01
 Coeff-Com: -0.875D-02-0.600D-04 0.150D-01-0.986D-02-0.299D-01 0.727D-02
 Coeff-Com:  0.332D-01-0.151D-02 0.671D-01-0.614D-01-0.468D-01-0.386D+00
 Coeff-Com:  0.366D+00 0.105D+01
 Coeff:      0.684D-03-0.552D-03 0.334D-04-0.655D-02-0.379D-02 0.173D-01
 Coeff:     -0.875D-02-0.600D-04 0.150D-01-0.986D-02-0.299D-01 0.727D-02
 Coeff:      0.332D-01-0.151D-02 0.671D-01-0.614D-01-0.468D-01-0.386D+00
 Coeff:      0.366D+00 0.105D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.07D-04 DE=-1.41D-07 OVMax= 4.77D-04

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  7.19D-07    CP:  1.00D+00  3.00D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00
 E= -2823.52762226097     Delta-E=       -0.000000043598 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 6.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-03-0.427D-03 0.405D-03 0.128D-02 0.221D-02 0.803D-02
 Coeff-Com: -0.123D-01-0.149D-01-0.585D-02 0.198D-01 0.366D-01 0.175D-01
 Coeff-Com: -0.741D-01-0.911D-01 0.208D+00 0.137D+00-0.152D+00-0.424D+00
 Coeff-Com:  0.846D-01 0.126D+01
 Coeff:      0.426D-03-0.427D-03 0.405D-03 0.128D-02 0.221D-02 0.803D-02
 Coeff:     -0.123D-01-0.149D-01-0.585D-02 0.198D-01 0.366D-01 0.175D-01
 Coeff:     -0.741D-01-0.911D-01 0.208D+00 0.137D+00-0.152D+00-0.424D+00
 Coeff:      0.846D-01 0.126D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=9.74D-07 MaxDP=6.23D-05 DE=-4.36D-08 OVMax= 2.49D-04

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  2.64D-07    CP:  1.00D+00  3.00D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00  1.66D+00
 E= -2823.52762228492     Delta-E=       -0.000000023942 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-04-0.774D-04 0.421D-03-0.192D-02 0.938D-02-0.578D-02
 Coeff-Com: -0.942D-02-0.687D-02 0.129D-01 0.221D-01 0.188D-02-0.543D-02
 Coeff-Com: -0.952D-01 0.107D+00 0.558D-01 0.519D-01-0.256D+00-0.222D+00
 Coeff-Com:  0.292D+00 0.105D+01
 Coeff:     -0.214D-04-0.774D-04 0.421D-03-0.192D-02 0.938D-02-0.578D-02
 Coeff:     -0.942D-02-0.687D-02 0.129D-01 0.221D-01 0.188D-02-0.543D-02
 Coeff:     -0.952D-01 0.107D+00 0.558D-01 0.519D-01-0.256D+00-0.222D+00
 Coeff:      0.292D+00 0.105D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=5.81D-07 MaxDP=2.85D-05 DE=-2.39D-08 OVMax= 1.85D-04

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.52762230023     Delta-E=       -0.000000015309 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04 0.105D-03-0.131D-03-0.664D-02 0.150D-01 0.161D-01
 Coeff-Com: -0.121D-01-0.363D-01-0.236D-01-0.240D-01 0.159D+00 0.482D-01
 Coeff-Com: -0.236D+00-0.262D+00 0.176D+00 0.705D+00 0.190D+00-0.246D+01
 Coeff-Com: -0.217D+00 0.296D+01
 Coeff:     -0.233D-04 0.105D-03-0.131D-03-0.664D-02 0.150D-01 0.161D-01
 Coeff:     -0.121D-01-0.363D-01-0.236D-01-0.240D-01 0.159D+00 0.482D-01
 Coeff:     -0.236D+00-0.262D+00 0.176D+00 0.705D+00 0.190D+00-0.246D+01
 Coeff:     -0.217D+00 0.296D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=8.36D-05 DE=-1.53D-08 OVMax= 5.42D-04

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  1.00D+00
 E= -2823.52762233736     Delta-E=       -0.000000037136 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.116D-03-0.600D-04 0.490D-03-0.346D-02-0.845D-02
 Coeff-Com:  0.434D-02 0.146D-01-0.218D-01 0.148D-01 0.657D-01-0.558D-01
 Coeff-Com: -0.148D+00-0.112D+00 0.479D+00 0.398D+00-0.112D+01-0.990D+00
 Coeff-Com:  0.124D+01 0.124D+01
 Coeff:      0.175D-03-0.116D-03-0.600D-04 0.490D-03-0.346D-02-0.845D-02
 Coeff:      0.434D-02 0.146D-01-0.218D-01 0.148D-01 0.657D-01-0.558D-01
 Coeff:     -0.148D+00-0.112D+00 0.479D+00 0.398D+00-0.112D+01-0.990D+00
 Coeff:      0.124D+01 0.124D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=6.90D-05 DE=-3.71D-08 OVMax= 4.41D-04

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  1.00D+00  1.74D+00
 E= -2823.52762236085     Delta-E=       -0.000000023487 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 1.33D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 3.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-04-0.714D-04 0.308D-03 0.837D-04-0.483D-02-0.241D-02
 Coeff-Com:  0.138D-01-0.130D-01-0.767D-02 0.666D-01-0.188D-01-0.492D-01
 Coeff-Com: -0.117D+00 0.865D-01 0.277D+00 0.656D-01-0.605D+00-0.966D-01
 Coeff-Com:  0.466D+00 0.938D+00
 Coeff:     -0.546D-04-0.714D-04 0.308D-03 0.837D-04-0.483D-02-0.241D-02
 Coeff:      0.138D-01-0.130D-01-0.767D-02 0.666D-01-0.188D-01-0.492D-01
 Coeff:     -0.117D+00 0.865D-01 0.277D+00 0.656D-01-0.605D+00-0.966D-01
 Coeff:      0.466D+00 0.938D+00
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=3.88D-05 DE=-2.35D-08 OVMax= 2.48D-04

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  2.19D+00  1.23D+00
 E= -2823.52762237158     Delta-E=       -0.000000010737 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  44 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=18 ErrMin= 1.33D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 2.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-03-0.301D-03 0.274D-03 0.182D-02-0.102D-01 0.329D-02
 Coeff-Com:  0.150D-01 0.120D-01-0.393D-01 0.308D-01 0.275D-01-0.195D-01
 Coeff-Com: -0.167D+00 0.171D+00 0.340D+00-0.219D+00-0.280D+00-0.268D-01
 Coeff-Com: -0.286D+00 0.145D+01
 Coeff:      0.246D-03-0.301D-03 0.274D-03 0.182D-02-0.102D-01 0.329D-02
 Coeff:      0.150D-01 0.120D-01-0.393D-01 0.308D-01 0.275D-01-0.195D-01
 Coeff:     -0.167D+00 0.171D+00 0.340D+00-0.219D+00-0.280D+00-0.268D-01
 Coeff:     -0.286D+00 0.145D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=3.94D-05 DE=-1.07D-08 OVMax= 2.48D-04

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.00D+00  2.60D+00  1.60D+00  1.43D+00
 E= -2823.52762238111     Delta-E=       -0.000000009527 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  45 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=17 ErrMin= 1.33D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 2.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.527D-04 0.215D-04-0.184D-02 0.109D-01 0.208D-01
 Coeff-Com:  0.225D-01-0.185D+00 0.674D-01 0.283D-01 0.189D+00-0.120D+00
 Coeff-Com: -0.598D-01-0.224D+00 0.485D-01 0.544D+00-0.880D-01-0.171D+01
 Coeff-Com:  0.307D+00 0.215D+01
 Coeff:      0.123D-03-0.527D-04 0.215D-04-0.184D-02 0.109D-01 0.208D-01
 Coeff:      0.225D-01-0.185D+00 0.674D-01 0.283D-01 0.189D+00-0.120D+00
 Coeff:     -0.598D-01-0.224D+00 0.485D-01 0.544D+00-0.880D-01-0.171D+01
 Coeff:      0.307D+00 0.215D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=7.33D-05 DE=-9.53D-09 OVMax= 4.41D-04

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  1.00D+00  3.00D+00  1.90D+00  2.17D+00  2.53D+00
 E= -2823.52762239551     Delta-E=       -0.000000014396 Rises=F Damp=F
 DIIS: error= 8.23D-07 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 8.23D-07
 ErrMax= 8.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.887D-04-0.576D-04 0.761D-04-0.220D-03-0.899D-02 0.250D-01
 Coeff-Com: -0.311D-01 0.235D-02-0.497D-01 0.365D-01 0.149D+00 0.343D-01
 Coeff-Com: -0.523D+00-0.903D-01 0.791D+00-0.230D+00-0.666D+00-0.210D+00
 Coeff-Com:  0.532D+00 0.124D+01
 Coeff:      0.887D-04-0.576D-04 0.761D-04-0.220D-03-0.899D-02 0.250D-01
 Coeff:     -0.311D-01 0.235D-02-0.497D-01 0.365D-01 0.149D+00 0.343D-01
 Coeff:     -0.523D+00-0.903D-01 0.791D+00-0.230D+00-0.666D+00-0.210D+00
 Coeff:      0.532D+00 0.124D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=9.28D-07 MaxDP=5.51D-05 DE=-1.44D-08 OVMax= 3.36D-04

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  2.95D-07    CP:  1.00D+00  3.00D+00  2.46D+00  2.93D+00  3.00D+00
                    CP:  2.37D+00
 E= -2823.52762240422     Delta-E=       -0.000000008712 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 8.23D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-04-0.980D-04 0.111D-03-0.255D-01-0.715D-02 0.132D+00
 Coeff-Com: -0.144D-01-0.722D-01-0.200D+00 0.253D+00 0.136D+00-0.382D+00
 Coeff-Com: -0.290D+00 0.519D+00-0.112D+00 0.943D+00-0.613D+00-0.154D+01
 Coeff-Com:  0.720D+00 0.156D+01
 Coeff:      0.675D-04-0.980D-04 0.111D-03-0.255D-01-0.715D-02 0.132D+00
 Coeff:     -0.144D-01-0.722D-01-0.200D+00 0.253D+00 0.136D+00-0.382D+00
 Coeff:     -0.290D+00 0.519D+00-0.112D+00 0.943D+00-0.613D+00-0.154D+01
 Coeff:      0.720D+00 0.156D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=9.20D-05 DE=-8.71D-09 OVMax= 5.59D-04

 Cycle  48  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00
 E= -2823.52762241394     Delta-E=       -0.000000009719 Rises=F Damp=F
 DIIS: error= 9.38D-07 at cycle  48 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=18 ErrMin= 8.23D-07
 ErrMax= 9.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 6.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.934D-04 0.528D-04 0.981D-04 0.763D-02-0.174D-01-0.148D-01
 Coeff-Com:  0.544D-02 0.651D-01-0.730D-01-0.526D-01 0.291D+00-0.120D+00
 Coeff-Com: -0.269D+00 0.229D+00 0.150D+00-0.169D+00 0.152D+00-0.367D+00
 Coeff-Com: -0.303D+00 0.149D+01
 Coeff:     -0.934D-04 0.528D-04 0.981D-04 0.763D-02-0.174D-01-0.148D-01
 Coeff:      0.544D-02 0.651D-01-0.730D-01-0.526D-01 0.291D+00-0.120D+00
 Coeff:     -0.269D+00 0.229D+00 0.150D+00-0.169D+00 0.152D+00-0.367D+00
 Coeff:     -0.303D+00 0.149D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=4.02D-05 DE=-9.72D-09 OVMax= 2.42D-04

 Cycle  49  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.56D+00
 E= -2823.52762241637     Delta-E=       -0.000000002430 Rises=F Damp=F
 DIIS: error= 5.60D-07 at cycle  49 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 5.60D-07
 ErrMax= 5.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 6.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-04-0.952D-04 0.102D-03-0.206D-01-0.145D-02 0.208D-01
 Coeff-Com:  0.623D-01-0.113D+00-0.799D-01 0.387D+00 0.714D-01-0.419D+00
 Coeff-Com: -0.213D-01 0.611D-01 0.181D-01 0.386D+00-0.879D-01-0.581D+00
 Coeff-Com: -0.553D+00 0.187D+01
 Coeff:      0.867D-04-0.952D-04 0.102D-03-0.206D-01-0.145D-02 0.208D-01
 Coeff:      0.623D-01-0.113D+00-0.799D-01 0.387D+00 0.714D-01-0.419D+00
 Coeff:     -0.213D-01 0.611D-01 0.181D-01 0.386D+00-0.879D-01-0.581D+00
 Coeff:     -0.553D+00 0.187D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=6.07D-07 MaxDP=3.51D-05 DE=-2.43D-09 OVMax= 2.09D-04

 Cycle  50  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00  2.51D+00
 E= -2823.52762241773     Delta-E=       -0.000000001363 Rises=F Damp=F
 DIIS: error= 4.61D-07 at cycle  50 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 4.61D-07
 ErrMax= 4.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 3.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-04-0.363D-04 0.101D-04 0.160D-01-0.779D-02-0.221D-01
 Coeff-Com:  0.218D-01-0.493D-02-0.690D-01 0.392D-01 0.144D+00-0.221D+00
 Coeff-Com:  0.888D-01-0.117D+00 0.206D-01 0.300D+00 0.168D+00-0.128D+01
 Coeff-Com:  0.585D+00 0.134D+01
 Coeff:      0.694D-04-0.363D-04 0.101D-04 0.160D-01-0.779D-02-0.221D-01
 Coeff:      0.218D-01-0.493D-02-0.690D-01 0.392D-01 0.144D+00-0.221D+00
 Coeff:      0.888D-01-0.117D+00 0.206D-01 0.300D+00 0.168D+00-0.128D+01
 Coeff:      0.585D+00 0.134D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=1.92D-05 DE=-1.36D-09 OVMax= 1.11D-04

 Cycle  51  Pass 1  IDiag  1:
 RMSU=  8.22D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00  3.00D+00  1.57D+00
 E= -2823.52762241823     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  51 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 2.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-04 0.233D-04-0.142D-04-0.155D-01-0.153D-01 0.498D-01
 Coeff-Com:  0.418D-01-0.984D-01-0.650D-01 0.146D+00-0.661D-01 0.519D-01
 Coeff-Com: -0.217D-01-0.596D-01-0.606D-01 0.146D+00 0.264D+00-0.605D+00
 Coeff-Com:  0.521D-01 0.126D+01
 Coeff:     -0.263D-04 0.233D-04-0.142D-04-0.155D-01-0.153D-01 0.498D-01
 Coeff:      0.418D-01-0.984D-01-0.650D-01 0.146D+00-0.661D-01 0.519D-01
 Coeff:     -0.217D-01-0.596D-01-0.606D-01 0.146D+00 0.264D+00-0.605D+00
 Coeff:      0.521D-01 0.126D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=1.11D-05 DE=-4.97D-10 OVMax= 5.98D-05

 Cycle  52  Pass 1  IDiag  1:
 RMSU=  8.59D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00  3.00D+00  1.82D+00
                    CP:  2.25D+00
 E= -2823.52762241846     Delta-E=       -0.000000000232 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  52 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 4.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-05 0.206D-04-0.556D-04 0.113D-01-0.734D-02-0.916D-03
 Coeff-Com: -0.459D-01 0.999D-02 0.484D-01 0.482D-01-0.132D+00 0.292D-01
 Coeff-Com:  0.978D-01-0.102D+00-0.392D-01 0.513D+00-0.345D+00-0.558D+00
 Coeff-Com:  0.785D-01 0.139D+01
 Coeff:     -0.548D-05 0.206D-04-0.556D-04 0.113D-01-0.734D-02-0.916D-03
 Coeff:     -0.459D-01 0.999D-02 0.484D-01 0.482D-01-0.132D+00 0.292D-01
 Coeff:      0.978D-01-0.102D+00-0.392D-01 0.513D+00-0.345D+00-0.558D+00
 Coeff:      0.785D-01 0.139D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=8.13D-08 MaxDP=6.49D-06 DE=-2.32D-10 OVMax= 3.17D-05

 Cycle  53  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00  3.00D+00  1.83D+00
                    CP:  2.99D+00  1.18D+00
 E= -2823.52762241858     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  53 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 1.47D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04-0.131D-04-0.262D-04 0.764D-02-0.304D-02-0.442D-01
 Coeff-Com:  0.289D-01 0.415D-01-0.118D-01-0.111D+00 0.311D-01 0.810D-01
 Coeff-Com: -0.116D-02-0.192D-01-0.371D-03 0.240D-01-0.646D-01-0.245D+00
 Coeff-Com:  0.168D+00 0.112D+01
 Coeff:      0.227D-04-0.131D-04-0.262D-04 0.764D-02-0.304D-02-0.442D-01
 Coeff:      0.289D-01 0.415D-01-0.118D-01-0.111D+00 0.311D-01 0.810D-01
 Coeff:     -0.116D-02-0.192D-01-0.371D-03 0.240D-01-0.646D-01-0.245D+00
 Coeff:      0.168D+00 0.112D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=7.16D-08 MaxDP=3.58D-06 DE=-1.19D-10 OVMax= 1.78D-05

 Cycle  54  Pass 1  IDiag  1:
 RMSU=  4.57D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  3.00D+00  1.93D+00
                    CP:  3.00D+00  1.49D+00  1.51D+00
 E= -2823.52762241864     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 9.37D-08 at cycle  54 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 9.37D-08
 ErrMax= 9.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04 0.639D-05 0.241D-04-0.100D-01 0.128D-01 0.199D-01
 Coeff-Com: -0.194D-01-0.286D-01 0.200D-01-0.103D-01 0.243D-01 0.400D-01
 Coeff-Com: -0.114D-01-0.363D+00 0.312D+00 0.394D+00-0.309D+00-0.971D+00
 Coeff-Com:  0.422D+00 0.148D+01
 Coeff:     -0.177D-04 0.639D-05 0.241D-04-0.100D-01 0.128D-01 0.199D-01
 Coeff:     -0.194D-01-0.286D-01 0.200D-01-0.103D-01 0.243D-01 0.400D-01
 Coeff:     -0.114D-01-0.363D+00 0.312D+00 0.394D+00-0.309D+00-0.971D+00
 Coeff:      0.422D+00 0.148D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=6.55D-08 MaxDP=4.71D-06 DE=-6.00D-11 OVMax= 2.28D-05

 Cycle  55  Pass 1  IDiag  1:
 RMSU=  6.32D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  3.00D+00  1.99D+00
                    CP:  3.00D+00  1.77D+00  2.58D+00  2.17D+00
 E= -2823.52762241871     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 8.99D-08 at cycle  55 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 8.99D-08
 ErrMax= 8.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-05 0.172D-05 0.160D-04 0.120D-01-0.136D-01-0.106D-01
 Coeff-Com: -0.120D-02 0.703D-01-0.445D-01-0.311D-01 0.127D-01 0.298D-01
 Coeff-Com: -0.110D+00 0.496D-01 0.165D+00-0.210D-01-0.438D+00-0.130D+00
 Coeff-Com:  0.497D+00 0.964D+00
 Coeff:     -0.767D-05 0.172D-05 0.160D-04 0.120D-01-0.136D-01-0.106D-01
 Coeff:     -0.120D-02 0.703D-01-0.445D-01-0.311D-01 0.127D-01 0.298D-01
 Coeff:     -0.110D+00 0.496D-01 0.165D+00-0.210D-01-0.438D+00-0.130D+00
 Coeff:      0.497D+00 0.964D+00
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=1.94D-06 DE=-6.73D-11 OVMax= 1.03D-05

 Cycle  56  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  3.00D+00  2.00D+00
                    CP:  3.00D+00  1.80D+00  3.00D+00  2.75D+00  1.26D+00
 E= -2823.52762241873     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 3.80D-08 at cycle  56 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 3.80D-08
 ErrMax= 3.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 9.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.838D-06 0.402D-05-0.781D-05-0.106D-01 0.420D-02 0.955D-02
 Coeff-Com:  0.266D-01-0.114D-01-0.286D-01-0.180D-01 0.199D-01 0.113D+00
 Coeff-Com: -0.967D-01-0.114D+00 0.621D-01 0.237D+00-0.492D-01-0.390D+00
 Coeff-Com: -0.343D-01 0.128D+01
 Coeff:     -0.838D-06 0.402D-05-0.781D-05-0.106D-01 0.420D-02 0.955D-02
 Coeff:      0.266D-01-0.114D-01-0.286D-01-0.180D-01 0.199D-01 0.113D+00
 Coeff:     -0.967D-01-0.114D+00 0.621D-01 0.237D+00-0.492D-01-0.390D+00
 Coeff:     -0.343D-01 0.128D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=1.42D-06 DE=-1.91D-11 OVMax= 6.94D-06

 Cycle  57  Pass 1  IDiag  1:
 RMSU=  4.93D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  3.00D+00  2.00D+00
                    CP:  3.00D+00  1.86D+00  3.00D+00  3.00D+00  1.24D+00
                    CP:  1.70D+00
 E= -2823.52762241881     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  57 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=19 ErrMin= 3.80D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 2.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.406D-05-0.399D-05 0.387D-02-0.545D-02-0.124D-01
 Coeff-Com:  0.179D-01 0.277D-02-0.128D-01-0.314D-02 0.426D-01-0.273D-01
 Coeff-Com: -0.317D-01 0.291D-01 0.926D-01-0.588D-02-0.167D+00-0.248D+00
 Coeff-Com:  0.173D+00 0.115D+01
 Coeff:     -0.290D-05 0.406D-05-0.399D-05 0.387D-02-0.545D-02-0.124D-01
 Coeff:      0.179D-01 0.277D-02-0.128D-01-0.314D-02 0.426D-01-0.273D-01
 Coeff:     -0.317D-01 0.291D-01 0.926D-01-0.588D-02-0.167D+00-0.248D+00
 Coeff:      0.173D+00 0.115D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=6.26D-07 DE=-8.28D-11 OVMax= 3.40D-06

 Cycle  58  Pass 1  IDiag  1:
 RMSU=  7.66D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00  3.00D+00  1.99D+00
                    CP:  3.00D+00  1.87D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  2.08D+00  1.10D+00
 E= -2823.52762241876     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  58 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 1.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-05 0.344D-05-0.756D-06 0.324D-02-0.194D-01 0.699D-02
 Coeff-Com:  0.199D-01-0.747D-02-0.104D-01-0.504D-02 0.502D-02 0.293D-01
 Coeff-Com: -0.158D-02-0.558D-01-0.330D-01 0.125D+00 0.502D-01-0.516D+00
 Coeff-Com:  0.442D-01 0.136D+01
 Coeff:     -0.401D-05 0.344D-05-0.756D-06 0.324D-02-0.194D-01 0.699D-02
 Coeff:      0.199D-01-0.747D-02-0.104D-01-0.504D-02 0.502D-02 0.293D-01
 Coeff:     -0.158D-02-0.558D-01-0.330D-01 0.125D+00 0.502D-01-0.516D+00
 Coeff:      0.442D-01 0.136D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=6.29D-07 DE= 4.82D-11 OVMax= 4.33D-06

 Cycle  59  Pass 1  IDiag  1:
 RMSU=  2.24D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  3.00D+00  2.01D+00
                    CP:  3.00D+00  1.92D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  2.30D+00  1.40D+00  1.81D+00
 E= -2823.52762241873     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  59 NSaved=  20.
 NSaved=20 IEnMin= 2 EnMin= -2823.56341517565     IErMin=20 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 3.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05-0.335D-06 0.268D-05 0.429D-02-0.873D-02-0.350D-02
 Coeff-Com:  0.332D-02 0.114D-01 0.370D-02-0.277D-01 0.115D-01 0.232D-01
 Coeff-Com: -0.170D-01-0.397D-01 0.437D-01 0.102D+00-0.119D+00-0.343D+00
 Coeff-Com:  0.270D+00 0.109D+01
 Coeff:     -0.120D-05-0.335D-06 0.268D-05 0.429D-02-0.873D-02-0.350D-02
 Coeff:      0.332D-02 0.114D-01 0.370D-02-0.277D-01 0.115D-01 0.232D-01
 Coeff:     -0.170D-01-0.397D-01 0.437D-01 0.102D+00-0.119D+00-0.343D+00
 Coeff:      0.270D+00 0.109D+01
 Gap=     0.097 Goal=   None    Shift=    0.000
 Gap=     0.128 Goal=   None    Shift=    0.000
 RMSDP=7.36D-09 MaxDP=3.75D-07 DE= 2.64D-11 OVMax= 2.75D-06

 Error on total polarization charges =  0.00837
 SCF Done:  E(UBHandHLYP) =  -2823.52762242     A.U. after   59 cycles
            NFock= 59  Conv=0.74D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2902 S= 0.7410
 <L.S>= 0.000000000000E+00
 KE= 2.819412219193D+03 PE=-1.005489986158D+04 EE= 2.723184866221D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.2902,   after     0.7764
 Leave Link  502 at Wed Mar 31 17:20:06 2021, MaxMem=  4294967296 cpu:     14411.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.42983700D+02


 **** Warning!!: The smallest alpha delta epsilon is  0.96777092D-01


 **** Warning!!: The largest beta MO coefficient is  0.46370221D+02

 Leave Link  801 at Wed Mar 31 17:20:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 17:20:09 2021, MaxMem=  4294967296 cpu:        34.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 17:20:09 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 17:27:05 2021, MaxMem=  4294967296 cpu:      6544.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 7.53D+02 1.92D+01.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 4.12D+02 2.82D+00.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.47D+01 6.99D-01.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 5.81D-01 1.17D-01.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 7.35D-03 1.11D-02.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 7.29D-05 7.30D-04.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 7.17D-07 5.47D-05.
     56 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 5.50D-09 3.84D-06.
      9 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 4.12D-11 3.67D-07.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.23D-13 2.48D-08.
      2 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.22D-14 7.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.55D-14
 Solved reduced A of dimension   721 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      410.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 18:03:34 2021, MaxMem=  4294967296 cpu:     34506.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40098-102.82371 -39.76141 -34.84490 -34.82701
 Alpha  occ. eigenvalues --  -34.81675 -19.78216 -19.76451 -19.76357 -19.73549
 Alpha  occ. eigenvalues --  -19.71176 -19.70964 -14.93670 -14.89078 -10.73378
 Alpha  occ. eigenvalues --  -10.71327 -10.67053 -10.65835  -9.89834  -7.54768
 Alpha  occ. eigenvalues --   -7.54482  -7.54447  -4.77191  -3.21976  -3.19430
 Alpha  occ. eigenvalues --   -3.17097  -1.27531  -1.23595  -1.23228  -1.22886
 Alpha  occ. eigenvalues --   -1.19387  -1.15084  -1.13622  -1.10073  -0.91452
 Alpha  occ. eigenvalues --   -0.88424  -0.87273  -0.75740  -0.75149  -0.71236
 Alpha  occ. eigenvalues --   -0.69762  -0.68947  -0.68329  -0.67894  -0.64739
 Alpha  occ. eigenvalues --   -0.63482  -0.62788  -0.61487  -0.59964  -0.59735
 Alpha  occ. eigenvalues --   -0.58474  -0.57956  -0.57376  -0.56813  -0.56398
 Alpha  occ. eigenvalues --   -0.55536  -0.54548  -0.53766  -0.52883  -0.52184
 Alpha  occ. eigenvalues --   -0.50354  -0.49539  -0.48569  -0.48120  -0.46010
 Alpha  occ. eigenvalues --   -0.45207  -0.43737  -0.42716  -0.41853  -0.41467
 Alpha  occ. eigenvalues --   -0.39804  -0.39305  -0.38378  -0.32174
 Alpha virt. eigenvalues --   -0.22497  -0.01023   0.00392   0.01216   0.01759
 Alpha virt. eigenvalues --    0.02430   0.03093   0.03799   0.03932   0.04736
 Alpha virt. eigenvalues --    0.05357   0.05566   0.05702   0.06195   0.06848
 Alpha virt. eigenvalues --    0.07556   0.08097   0.08684   0.08860   0.09357
 Alpha virt. eigenvalues --    0.09868   0.10564   0.11329   0.11698   0.11926
 Alpha virt. eigenvalues --    0.12099   0.12251   0.12667   0.12900   0.13468
 Alpha virt. eigenvalues --    0.13887   0.14226   0.14338   0.14694   0.14752
 Alpha virt. eigenvalues --    0.15400   0.15985   0.16089   0.16468   0.16622
 Alpha virt. eigenvalues --    0.17179   0.17354   0.17978   0.18427   0.19044
 Alpha virt. eigenvalues --    0.19329   0.19908   0.20187   0.20223   0.21036
 Alpha virt. eigenvalues --    0.21447   0.21660   0.22011   0.22459   0.23197
 Alpha virt. eigenvalues --    0.23585   0.23916   0.24092   0.24680   0.25483
 Alpha virt. eigenvalues --    0.25607   0.25895   0.25970   0.26634   0.27102
 Alpha virt. eigenvalues --    0.27521   0.28163   0.28399   0.28804   0.29188
 Alpha virt. eigenvalues --    0.29634   0.30005   0.31348   0.31564   0.31982
 Alpha virt. eigenvalues --    0.32684   0.32981   0.33282   0.33894   0.33993
 Alpha virt. eigenvalues --    0.34283   0.35196   0.35435   0.36295   0.36814
 Alpha virt. eigenvalues --    0.37120   0.37486   0.37776   0.38778   0.39341
 Alpha virt. eigenvalues --    0.39420   0.40182   0.41248   0.42457   0.43164
 Alpha virt. eigenvalues --    0.43661   0.43903   0.44662   0.45763   0.46905
 Alpha virt. eigenvalues --    0.47782   0.48992   0.49498   0.50365   0.50660
 Alpha virt. eigenvalues --    0.53361   0.53656   0.53726   0.55393   0.56406
 Alpha virt. eigenvalues --    0.56795   0.57396   0.57739   0.58836   0.59607
 Alpha virt. eigenvalues --    0.60808   0.61153   0.62249   0.63079   0.64146
 Alpha virt. eigenvalues --    0.65067   0.66199   0.66908   0.67992   0.68127
 Alpha virt. eigenvalues --    0.69709   0.70154   0.70975   0.72150   0.72886
 Alpha virt. eigenvalues --    0.73260   0.73866   0.75304   0.76667   0.77233
 Alpha virt. eigenvalues --    0.78680   0.79821   0.81098   0.81186   0.81718
 Alpha virt. eigenvalues --    0.85202   0.85889   0.87579   0.89697   0.90019
 Alpha virt. eigenvalues --    0.93164   0.96185   0.97611   0.98624   0.98938
 Alpha virt. eigenvalues --    1.01144   1.02991   1.04056   1.06373   1.06822
 Alpha virt. eigenvalues --    1.07919   1.08998   1.09961   1.11019   1.12569
 Alpha virt. eigenvalues --    1.13903   1.14639   1.15974   1.17273   1.18058
 Alpha virt. eigenvalues --    1.18757   1.20649   1.22081   1.22785   1.24625
 Alpha virt. eigenvalues --    1.25574   1.27583   1.28575   1.28779   1.29228
 Alpha virt. eigenvalues --    1.30140   1.31763   1.33231   1.34724   1.35169
 Alpha virt. eigenvalues --    1.36592   1.38362   1.41945   1.42776   1.45141
 Alpha virt. eigenvalues --    1.46335   1.48044   1.50360   1.51946   1.53267
 Alpha virt. eigenvalues --    1.54724   1.56586   1.58230   1.59886   1.60978
 Alpha virt. eigenvalues --    1.61121   1.61217   1.62827   1.64732   1.66192
 Alpha virt. eigenvalues --    1.67207   1.67976   1.69497   1.69883   1.70841
 Alpha virt. eigenvalues --    1.73975   1.74485   1.75288   1.75722   1.76984
 Alpha virt. eigenvalues --    1.77506   1.78223   1.78447   1.80290   1.81660
 Alpha virt. eigenvalues --    1.82537   1.83293   1.85065   1.85372   1.86256
 Alpha virt. eigenvalues --    1.87528   1.88551   1.91383   1.91756   1.93810
 Alpha virt. eigenvalues --    1.95683   1.98533   1.99100   2.00420   2.02549
 Alpha virt. eigenvalues --    2.04036   2.04429   2.05070   2.06031   2.08592
 Alpha virt. eigenvalues --    2.11570   2.14280   2.14544   2.14862   2.15926
 Alpha virt. eigenvalues --    2.17060   2.21492   2.21618   2.24845   2.25045
 Alpha virt. eigenvalues --    2.28210   2.29220   2.30391   2.31411   2.32678
 Alpha virt. eigenvalues --    2.34770   2.36112   2.37260   2.41087   2.42858
 Alpha virt. eigenvalues --    2.44700   2.47324   2.48577   2.53925   2.57899
 Alpha virt. eigenvalues --    2.59168   2.59407   2.60980   2.61629   2.62994
 Alpha virt. eigenvalues --    2.64055   2.65706   2.67673   2.70895   2.71883
 Alpha virt. eigenvalues --    2.73775   2.75067   2.75242   2.75797   2.77919
 Alpha virt. eigenvalues --    2.79076   2.79758   2.81265   2.83444   2.84466
 Alpha virt. eigenvalues --    2.85557   2.87429   2.88877   2.89670   2.91943
 Alpha virt. eigenvalues --    2.94310   2.94922   2.97131   2.99229   2.99993
 Alpha virt. eigenvalues --    3.02048   3.04298   3.05038   3.05601   3.08350
 Alpha virt. eigenvalues --    3.11769   3.14961   3.15645   3.16429   3.17641
 Alpha virt. eigenvalues --    3.18739   3.20893   3.21676   3.24006   3.24519
 Alpha virt. eigenvalues --    3.26358   3.27856   3.29975   3.33558   3.33847
 Alpha virt. eigenvalues --    3.38491   3.39869   3.41372   3.41588   3.44720
 Alpha virt. eigenvalues --    3.45546   3.51953   3.62453   3.63579   3.66216
 Alpha virt. eigenvalues --    3.80792   3.84152   3.92305   3.94371   3.95401
 Alpha virt. eigenvalues --    3.98177   3.98637   3.98967   4.01695   4.03007
 Alpha virt. eigenvalues --    4.04687   4.08182   4.10160   4.10518   4.12644
 Alpha virt. eigenvalues --    4.14119   4.16483   4.19398   4.26608   4.28193
 Alpha virt. eigenvalues --    4.30432   4.35986   4.46522   4.82129   4.82820
 Alpha virt. eigenvalues --    4.83589   4.91966   4.93024   5.17903   5.22992
 Alpha virt. eigenvalues --    5.25278   5.26494   5.28573   5.30455   5.35750
 Alpha virt. eigenvalues --    5.36091   5.56523   5.57356   5.60968   5.65369
 Alpha virt. eigenvalues --    5.72596   5.81351   5.83021   5.85334   5.94845
 Alpha virt. eigenvalues --    6.02891   7.62202   7.63266   7.64852   7.73799
 Alpha virt. eigenvalues --    7.81866  10.01775  10.10437  10.19272  10.24880
 Alpha virt. eigenvalues --   24.13605  24.17502  24.26732  24.27674  26.28432
 Alpha virt. eigenvalues --   26.37411  26.79780  32.92850  36.03537  36.07011
 Alpha virt. eigenvalues --   43.69411  43.76710  43.80169  50.43824  50.48147
 Alpha virt. eigenvalues --   50.50591  50.51489  50.54401  50.55488 185.45550
 Alpha virt. eigenvalues --  217.06289 982.24111
  Beta  occ. eigenvalues -- -325.40094-102.82609 -39.75552 -34.83278 -34.82466
  Beta  occ. eigenvalues --  -34.81559 -19.76611 -19.76579 -19.75403 -19.73565
  Beta  occ. eigenvalues --  -19.70922 -19.70712 -14.93670 -14.88934 -10.73485
  Beta  occ. eigenvalues --  -10.71351 -10.66818 -10.65899  -9.90057  -7.55628
  Beta  occ. eigenvalues --   -7.54616  -7.54604  -4.75850  -3.18998  -3.18514
  Beta  occ. eigenvalues --   -3.16434  -1.25214  -1.23662  -1.23536  -1.22833
  Beta  occ. eigenvalues --   -1.15084  -1.14557  -1.12591  -1.09515  -0.93415
  Beta  occ. eigenvalues --   -0.87337  -0.86881  -0.75611  -0.74202  -0.71015
  Beta  occ. eigenvalues --   -0.69852  -0.68943  -0.67908  -0.67579  -0.64392
  Beta  occ. eigenvalues --   -0.63034  -0.62451  -0.61254  -0.59287  -0.58423
  Beta  occ. eigenvalues --   -0.57431  -0.57184  -0.56846  -0.55972  -0.55285
  Beta  occ. eigenvalues --   -0.54913  -0.54191  -0.52679  -0.51098  -0.49779
  Beta  occ. eigenvalues --   -0.49327  -0.49236  -0.48440  -0.46560  -0.45642
  Beta  occ. eigenvalues --   -0.44165  -0.42906  -0.41483  -0.40805  -0.39959
  Beta  occ. eigenvalues --   -0.39714  -0.37016  -0.32234
  Beta virt. eigenvalues --   -0.19391  -0.12296  -0.00947   0.00417   0.01225
  Beta virt. eigenvalues --    0.01775   0.02450   0.03139   0.03831   0.03926
  Beta virt. eigenvalues --    0.04734   0.05422   0.05584   0.05763   0.06242
  Beta virt. eigenvalues --    0.06858   0.07533   0.08102   0.08757   0.08948
  Beta virt. eigenvalues --    0.09363   0.09985   0.10599   0.11360   0.11771
  Beta virt. eigenvalues --    0.11942   0.12265   0.12407   0.12670   0.12955
  Beta virt. eigenvalues --    0.13560   0.14093   0.14210   0.14419   0.14713
  Beta virt. eigenvalues --    0.14898   0.15413   0.16047   0.16080   0.16455
  Beta virt. eigenvalues --    0.16647   0.17175   0.17369   0.18060   0.18437
  Beta virt. eigenvalues --    0.19073   0.19409   0.19930   0.20203   0.20373
  Beta virt. eigenvalues --    0.21060   0.21478   0.21673   0.22110   0.22503
  Beta virt. eigenvalues --    0.23248   0.23651   0.24004   0.24183   0.24754
  Beta virt. eigenvalues --    0.25538   0.25763   0.25955   0.26123   0.26668
  Beta virt. eigenvalues --    0.27389   0.27585   0.28089   0.28554   0.28901
  Beta virt. eigenvalues --    0.29273   0.29720   0.30094   0.31622   0.31865
  Beta virt. eigenvalues --    0.32146   0.32701   0.33275   0.33710   0.33930
  Beta virt. eigenvalues --    0.34090   0.34553   0.35249   0.35430   0.36399
  Beta virt. eigenvalues --    0.36928   0.37260   0.37708   0.37840   0.39099
  Beta virt. eigenvalues --    0.39475   0.39515   0.40249   0.41419   0.42462
  Beta virt. eigenvalues --    0.43138   0.43729   0.43920   0.44647   0.45938
  Beta virt. eigenvalues --    0.46955   0.47796   0.49012   0.49465   0.50172
  Beta virt. eigenvalues --    0.50681   0.53315   0.53657   0.53682   0.55390
  Beta virt. eigenvalues --    0.56432   0.56753   0.57571   0.57706   0.58815
  Beta virt. eigenvalues --    0.59639   0.60867   0.61199   0.62246   0.63130
  Beta virt. eigenvalues --    0.64325   0.65163   0.66450   0.66979   0.68059
  Beta virt. eigenvalues --    0.68265   0.69872   0.70237   0.71008   0.72496
  Beta virt. eigenvalues --    0.72972   0.73433   0.73921   0.75312   0.76662
  Beta virt. eigenvalues --    0.77330   0.78737   0.80216   0.81126   0.81273
  Beta virt. eigenvalues --    0.81820   0.85200   0.85886   0.87585   0.89749
  Beta virt. eigenvalues --    0.89824   0.93023   0.96264   0.97764   0.98404
  Beta virt. eigenvalues --    0.98984   1.00741   1.02625   1.04058   1.06006
  Beta virt. eigenvalues --    1.06632   1.08697   1.08822   1.09887   1.11018
  Beta virt. eigenvalues --    1.12442   1.13944   1.14677   1.16201   1.17506
  Beta virt. eigenvalues --    1.18273   1.18981   1.20706   1.22126   1.23671
  Beta virt. eigenvalues --    1.25120   1.25680   1.27591   1.28721   1.29271
  Beta virt. eigenvalues --    1.29734   1.30490   1.32013   1.33526   1.34769
  Beta virt. eigenvalues --    1.35736   1.36885   1.38449   1.42376   1.42856
  Beta virt. eigenvalues --    1.45385   1.46714   1.48432   1.50637   1.52072
  Beta virt. eigenvalues --    1.53311   1.54913   1.56811   1.58781   1.59926
  Beta virt. eigenvalues --    1.60990   1.61270   1.61396   1.62937   1.64929
  Beta virt. eigenvalues --    1.66493   1.67502   1.67971   1.69878   1.70167
  Beta virt. eigenvalues --    1.70857   1.74297   1.74531   1.75660   1.75871
  Beta virt. eigenvalues --    1.77185   1.77789   1.78349   1.78512   1.80378
  Beta virt. eigenvalues --    1.81749   1.82543   1.83355   1.85128   1.85493
  Beta virt. eigenvalues --    1.86347   1.87591   1.88690   1.91503   1.92050
  Beta virt. eigenvalues --    1.93909   1.95815   1.98872   1.99397   2.00452
  Beta virt. eigenvalues --    2.02744   2.04207   2.04675   2.05438   2.06338
  Beta virt. eigenvalues --    2.08840   2.11555   2.14342   2.14569   2.15194
  Beta virt. eigenvalues --    2.16027   2.17447   2.21808   2.22448   2.24972
  Beta virt. eigenvalues --    2.25184   2.28272   2.29117   2.30414   2.31406
  Beta virt. eigenvalues --    2.32676   2.34739   2.36037   2.37408   2.41157
  Beta virt. eigenvalues --    2.42972   2.44517   2.47150   2.48677   2.54114
  Beta virt. eigenvalues --    2.57941   2.59312   2.59571   2.61046   2.61856
  Beta virt. eigenvalues --    2.63351   2.64207   2.65945   2.67886   2.71109
  Beta virt. eigenvalues --    2.72535   2.74010   2.75098   2.75552   2.76221
  Beta virt. eigenvalues --    2.77977   2.79381   2.79852   2.81260   2.83654
  Beta virt. eigenvalues --    2.84745   2.85797   2.87497   2.89186   2.90427
  Beta virt. eigenvalues --    2.93568   2.95091   2.97323   2.98618   3.00172
  Beta virt. eigenvalues --    3.01583   3.02504   3.05524   3.07600   3.08337
  Beta virt. eigenvalues --    3.09640   3.12250   3.15211   3.15609   3.16320
  Beta virt. eigenvalues --    3.18142   3.18846   3.20750   3.22171   3.23799
  Beta virt. eigenvalues --    3.24613   3.26463   3.28271   3.30498   3.33682
  Beta virt. eigenvalues --    3.35612   3.39747   3.40040   3.41329   3.41475
  Beta virt. eigenvalues --    3.45457   3.46530   3.52696   3.62871   3.63745
  Beta virt. eigenvalues --    3.66365   3.80573   3.83892   3.92046   3.94516
  Beta virt. eigenvalues --    3.95439   3.98401   3.98749   3.99129   4.03226
  Beta virt. eigenvalues --    4.03965   4.05538   4.09023   4.10309   4.11646
  Beta virt. eigenvalues --    4.12637   4.14116   4.15878   4.19806   4.27274
  Beta virt. eigenvalues --    4.28570   4.31113   4.35958   4.46955   4.82128
  Beta virt. eigenvalues --    4.82910   4.83589   4.92109   4.92990   5.18744
  Beta virt. eigenvalues --    5.24413   5.27110   5.27751   5.29856   5.34426
  Beta virt. eigenvalues --    5.34643   5.39234   5.56636   5.57639   5.60881
  Beta virt. eigenvalues --    5.65205   5.73457   5.81416   5.83077   5.85219
  Beta virt. eigenvalues --    5.95339   6.03105   7.62271   7.63834   7.65394
  Beta virt. eigenvalues --    7.77051   7.81158  10.01424  10.11610  10.18731
  Beta virt. eigenvalues --   10.26083  24.13526  24.17482  24.26682  24.27863
  Beta virt. eigenvalues --   26.28250  26.37267  26.79241  32.93430  36.03537
  Beta virt. eigenvalues --   36.07132  43.70297  43.76307  43.81083  50.45601
  Beta virt. eigenvalues --   50.48138  50.50653  50.51728  50.54442  50.55549
  Beta virt. eigenvalues --  185.45755 217.06124 982.24151
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.912848  -0.961697   0.125695   0.371104   0.385353  -0.100312
     2  C   -0.961697   6.735316  -0.143878  -0.014690  -0.053877   0.030925
     3  N    0.125695  -0.143878   6.973840  -0.085706  -0.030711   0.296201
     4  H    0.371104  -0.014690  -0.085706   0.453213  -0.003041   0.010742
     5  H    0.385353  -0.053877  -0.030711  -0.003041   0.436055   0.010192
     6  H   -0.100312   0.030925   0.296201   0.010742   0.010192   0.416560
     7  H   -0.017775  -0.029399   0.311494  -0.001315   0.005322  -0.002592
     8  O   -0.120597   0.242676  -0.007577   0.010410  -0.003507   0.003264
     9  O   -0.006848  -0.005349  -0.007461  -0.002903   0.011082   0.015256
    10  H    0.041566   0.276988   0.014994  -0.022732  -0.013668  -0.003321
    11  H   -0.061082   0.091156  -0.011092   0.004899  -0.000267   0.002497
    12  C   -0.022384   0.013472  -0.012773  -0.000283   0.000531   0.019096
    13  C    0.007425  -0.001860   0.005927   0.000248  -0.000712  -0.009264
    14  N    0.000016  -0.000144  -0.000063  -0.000025   0.000045   0.000382
    15  H    0.000276  -0.000489   0.001298   0.000020   0.000007  -0.000278
    16  H    0.003323  -0.003164  -0.002554  -0.000071   0.000233   0.000187
    17  H    0.000145  -0.000070   0.000222  -0.000001   0.000000  -0.000039
    18  H   -0.000132   0.000095  -0.000118  -0.000004   0.000003   0.000007
    19  H   -0.000026  -0.000040   0.000148   0.000014  -0.000002   0.000016
    20  O    0.004632  -0.003196  -0.000202   0.000339  -0.000004   0.000443
    21  H   -0.003410   0.008571   0.003020  -0.000877  -0.000030  -0.004296
    22  O   -0.004906   0.004361   0.000606   0.000069  -0.000039  -0.004191
    23  H   -0.005686   0.003839  -0.004284  -0.000239   0.000319   0.003117
    24  O    0.012581  -0.005352  -0.041817   0.000850   0.004764   0.005613
    25  H   -0.005648  -0.001740  -0.005850  -0.000155   0.001494  -0.000392
    26  H    0.012837  -0.007040   0.007934   0.000617  -0.002777   0.000046
    27  O    0.008124   0.022390  -0.053046   0.002350  -0.000490   0.022340
    28  H   -0.016919   0.027060  -0.006096  -0.000075   0.000100   0.004333
    29  H   -0.020250  -0.011884   0.006574  -0.001227   0.000998  -0.009576
    30  Cu  -0.143430  -0.031837  -0.300540   0.009865   0.000156   0.019742
    31  Cl  -0.073207   0.085423  -0.023939  -0.000153  -0.004187  -0.002411
               7          8          9         10         11         12
     1  C   -0.017775  -0.120597  -0.006848   0.041566  -0.061082  -0.022384
     2  C   -0.029399   0.242676  -0.005349   0.276988   0.091156   0.013472
     3  N    0.311494  -0.007577  -0.007461   0.014994  -0.011092  -0.012773
     4  H   -0.001315   0.010410  -0.002903  -0.022732   0.004899  -0.000283
     5  H    0.005322  -0.003507   0.011082  -0.013668  -0.000267   0.000531
     6  H   -0.002592   0.003264   0.015256  -0.003321   0.002497   0.019096
     7  H    0.329638   0.003043   0.003780   0.001147  -0.000911  -0.001842
     8  O    0.003043   7.949658  -0.059919  -0.041459  -0.003788   0.000132
     9  O    0.003780  -0.059919   8.199297  -0.046831   0.254392   0.003599
    10  H    0.001147  -0.041459  -0.046831   0.510079  -0.014322   0.000926
    11  H   -0.000911  -0.003788   0.254392  -0.014322   0.393504  -0.000012
    12  C   -0.001842   0.000132   0.003599   0.000926  -0.000012   6.505567
    13  C   -0.000838  -0.000132  -0.000881  -0.000087  -0.000216  -0.874317
    14  N    0.000079   0.000004  -0.000007  -0.000004   0.000034   0.047536
    15  H    0.000374   0.000005   0.000034  -0.000027   0.000003  -0.040503
    16  H   -0.000171   0.000234   0.000453  -0.000053   0.000116   0.034066
    17  H    0.000039   0.000000  -0.000005   0.000001   0.000000  -0.000046
    18  H    0.000004   0.000000  -0.000009   0.000001   0.000000  -0.000594
    19  H   -0.000004  -0.000003   0.000037  -0.000003   0.000008   0.016517
    20  O   -0.001379   0.000028   0.001066  -0.000097   0.000110   0.287500
    21  H    0.000303   0.000735  -0.006703   0.000256  -0.000221   0.007353
    22  O   -0.002170  -0.000329  -0.000462   0.000152  -0.000053   0.139345
    23  H   -0.000196   0.000096   0.000261   0.000104   0.000054   0.553875
    24  O   -0.006977   0.002027   0.001902  -0.000584   0.000024  -0.009701
    25  H    0.002835   0.000218  -0.000056  -0.000298   0.000040   0.001511
    26  H   -0.003623  -0.001246   0.000018  -0.000048   0.000035   0.000728
    27  O   -0.005240   0.001410   0.012936   0.000918  -0.001374   0.007949
    28  H   -0.001214  -0.000141  -0.008491   0.001423  -0.000354   0.028426
    29  H    0.002835  -0.010841   0.025944   0.001710  -0.001115   0.017097
    30  Cu   0.027669   0.086963  -0.001941  -0.010004  -0.000956  -0.406525
    31  Cl  -0.005793  -0.018009  -0.001803   0.001593  -0.000002   0.145091
              13         14         15         16         17         18
     1  C    0.007425   0.000016   0.000276   0.003323   0.000145  -0.000132
     2  C   -0.001860  -0.000144  -0.000489  -0.003164  -0.000070   0.000095
     3  N    0.005927  -0.000063   0.001298  -0.002554   0.000222  -0.000118
     4  H    0.000248  -0.000025   0.000020  -0.000071  -0.000001  -0.000004
     5  H   -0.000712   0.000045   0.000007   0.000233   0.000000   0.000003
     6  H   -0.009264   0.000382  -0.000278   0.000187  -0.000039   0.000007
     7  H   -0.000838   0.000079   0.000374  -0.000171   0.000039   0.000004
     8  O   -0.000132   0.000004   0.000005   0.000234   0.000000   0.000000
     9  O   -0.000881  -0.000007   0.000034   0.000453  -0.000005  -0.000009
    10  H   -0.000087  -0.000004  -0.000027  -0.000053   0.000001   0.000001
    11  H   -0.000216   0.000034   0.000003   0.000116   0.000000   0.000000
    12  C   -0.874317   0.047536  -0.040503   0.034066  -0.000046  -0.000594
    13  C    7.144498  -0.211857   0.398596   0.209473  -0.010336   0.016631
    14  N   -0.211857   6.319575  -0.035709   0.040584   0.367935   0.328156
    15  H    0.398596  -0.035709   0.444472  -0.031789  -0.004208  -0.001640
    16  H    0.209473   0.040584  -0.031789   0.536994   0.000990  -0.010809
    17  H   -0.010336   0.367935  -0.004208   0.000990   0.327624  -0.012613
    18  H    0.016631   0.328156  -0.001640  -0.010809  -0.012613   0.334119
    19  H   -0.006519   0.327813   0.006807  -0.013802  -0.023099  -0.014644
    20  O   -0.142708  -0.021723   0.019755  -0.023032  -0.001005  -0.000800
    21  H   -0.008552  -0.006145  -0.002518  -0.004294   0.001365   0.000936
    22  O   -0.091549   0.003351  -0.005701  -0.004959  -0.001264   0.001009
    23  H   -0.234836   0.016489  -0.018348   0.017160  -0.006022   0.002162
    24  O    0.003116   0.000227  -0.000263   0.002432   0.000044  -0.000013
    25  H    0.000063  -0.000026   0.000134  -0.001031  -0.000021   0.000053
    26  H   -0.000639   0.000189  -0.000059   0.000658   0.000025  -0.000016
    27  O    0.003716  -0.000653   0.000966  -0.001529   0.000027  -0.000105
    28  H   -0.014150   0.000489  -0.001257   0.003258  -0.000016   0.000043
    29  H   -0.003890  -0.000001   0.000248   0.000449  -0.000157   0.000067
    30  Cu   0.198428  -0.010047   0.002002  -0.009615   0.000809  -0.001685
    31  Cl  -0.088792   0.004523  -0.000316   0.043285  -0.000562   0.000777
              19         20         21         22         23         24
     1  C   -0.000026   0.004632  -0.003410  -0.004906  -0.005686   0.012581
     2  C   -0.000040  -0.003196   0.008571   0.004361   0.003839  -0.005352
     3  N    0.000148  -0.000202   0.003020   0.000606  -0.004284  -0.041817
     4  H    0.000014   0.000339  -0.000877   0.000069  -0.000239   0.000850
     5  H   -0.000002  -0.000004  -0.000030  -0.000039   0.000319   0.004764
     6  H    0.000016   0.000443  -0.004296  -0.004191   0.003117   0.005613
     7  H   -0.000004  -0.001379   0.000303  -0.002170  -0.000196  -0.006977
     8  O   -0.000003   0.000028   0.000735  -0.000329   0.000096   0.002027
     9  O    0.000037   0.001066  -0.006703  -0.000462   0.000261   0.001902
    10  H   -0.000003  -0.000097   0.000256   0.000152   0.000104  -0.000584
    11  H    0.000008   0.000110  -0.000221  -0.000053   0.000054   0.000024
    12  C    0.016517   0.287500   0.007353   0.139345   0.553875  -0.009701
    13  C   -0.006519  -0.142708  -0.008552  -0.091549  -0.234836   0.003116
    14  N    0.327813  -0.021723  -0.006145   0.003351   0.016489   0.000227
    15  H    0.006807   0.019755  -0.002518  -0.005701  -0.018348  -0.000263
    16  H   -0.013802  -0.023032  -0.004294  -0.004959   0.017160   0.002432
    17  H   -0.023099  -0.001005   0.001365  -0.001264  -0.006022   0.000044
    18  H   -0.014644  -0.000800   0.000936   0.001009   0.002162  -0.000013
    19  H    0.343583   0.024828  -0.006003   0.001238  -0.002190  -0.000005
    20  O    0.024828   8.021566   0.289171  -0.052153  -0.113112   0.000377
    21  H   -0.006003   0.289171   0.356546  -0.014440   0.006278   0.000539
    22  O    0.001238  -0.052153  -0.014440   8.230147  -0.076400  -0.029179
    23  H   -0.002190  -0.113112   0.006278  -0.076400   0.654783  -0.000569
    24  O   -0.000005   0.000377   0.000539  -0.029179  -0.000569   7.651469
    25  H    0.000058  -0.000470   0.000236  -0.001679   0.000772   0.315221
    26  H   -0.000015   0.000155  -0.000034  -0.001345  -0.000483   0.336767
    27  O   -0.000549   0.022290  -0.010432  -0.038176  -0.000058   0.009631
    28  H   -0.000923  -0.006497   0.006018   0.000621   0.001744  -0.000039
    29  H    0.000607  -0.011848  -0.002020   0.003012   0.002585  -0.001845
    30  Cu  -0.000712   0.011404   0.005642   0.167408  -0.043078   0.177141
    31  Cl   0.000062  -0.005689  -0.007443   0.001370   0.015116  -0.063210
              25         26         27         28         29         30
     1  C   -0.005648   0.012837   0.008124  -0.016919  -0.020250  -0.143430
     2  C   -0.001740  -0.007040   0.022390   0.027060  -0.011884  -0.031837
     3  N   -0.005850   0.007934  -0.053046  -0.006096   0.006574  -0.300540
     4  H   -0.000155   0.000617   0.002350  -0.000075  -0.001227   0.009865
     5  H    0.001494  -0.002777  -0.000490   0.000100   0.000998   0.000156
     6  H   -0.000392   0.000046   0.022340   0.004333  -0.009576   0.019742
     7  H    0.002835  -0.003623  -0.005240  -0.001214   0.002835   0.027669
     8  O    0.000218  -0.001246   0.001410  -0.000141  -0.010841   0.086963
     9  O   -0.000056   0.000018   0.012936  -0.008491   0.025944  -0.001941
    10  H   -0.000298  -0.000048   0.000918   0.001423   0.001710  -0.010004
    11  H    0.000040   0.000035  -0.001374  -0.000354  -0.001115  -0.000956
    12  C    0.001511   0.000728   0.007949   0.028426   0.017097  -0.406525
    13  C    0.000063  -0.000639   0.003716  -0.014150  -0.003890   0.198428
    14  N   -0.000026   0.000189  -0.000653   0.000489  -0.000001  -0.010047
    15  H    0.000134  -0.000059   0.000966  -0.001257   0.000248   0.002002
    16  H   -0.001031   0.000658  -0.001529   0.003258   0.000449  -0.009615
    17  H   -0.000021   0.000025   0.000027  -0.000016  -0.000157   0.000809
    18  H    0.000053  -0.000016  -0.000105   0.000043   0.000067  -0.001685
    19  H    0.000058  -0.000015  -0.000549  -0.000923   0.000607  -0.000712
    20  O   -0.000470   0.000155   0.022290  -0.006497  -0.011848   0.011404
    21  H    0.000236  -0.000034  -0.010432   0.006018  -0.002020   0.005642
    22  O   -0.001679  -0.001345  -0.038176   0.000621   0.003012   0.167408
    23  H    0.000772  -0.000483  -0.000058   0.001744   0.002585  -0.043078
    24  O    0.315221   0.336767   0.009631  -0.000039  -0.001845   0.177141
    25  H    0.361788  -0.029955  -0.000904  -0.001613   0.001044   0.024528
    26  H   -0.029955   0.348932   0.000297   0.000391  -0.000708  -0.027166
    27  O   -0.000904   0.000297   7.766319   0.283697   0.282693   0.117201
    28  H   -0.001613   0.000391   0.283697   0.405826  -0.015275  -0.017506
    29  H    0.001044  -0.000708   0.282693  -0.015275   0.354016  -0.003442
    30  Cu   0.024528  -0.027166   0.117201  -0.017506  -0.003442  29.304153
    31  Cl   0.020589   0.001141  -0.045776   0.050501   0.020184  -0.251519
              31
     1  C   -0.073207
     2  C    0.085423
     3  N   -0.023939
     4  H   -0.000153
     5  H   -0.004187
     6  H   -0.002411
     7  H   -0.005793
     8  O   -0.018009
     9  O   -0.001803
    10  H    0.001593
    11  H   -0.000002
    12  C    0.145091
    13  C   -0.088792
    14  N    0.004523
    15  H   -0.000316
    16  H    0.043285
    17  H   -0.000562
    18  H    0.000777
    19  H    0.000062
    20  O   -0.005689
    21  H   -0.007443
    22  O    0.001370
    23  H    0.015116
    24  O   -0.063210
    25  H    0.020589
    26  H    0.001141
    27  O   -0.045776
    28  H    0.050501
    29  H    0.020184
    30  Cu  -0.251519
    31  Cl  17.427303
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.099585   0.004853  -0.027428   0.004739  -0.010635  -0.003879
     2  C    0.004853  -0.003646  -0.000358  -0.018024   0.022772   0.011664
     3  N   -0.027428  -0.000358   0.065591   0.007774  -0.002095   0.001217
     4  H    0.004739  -0.018024   0.007774   0.022096  -0.005637  -0.005454
     5  H   -0.010635   0.022772  -0.002095  -0.005637   0.003467   0.003555
     6  H   -0.003879   0.011664   0.001217  -0.005454   0.003555   0.002688
     7  H    0.003710  -0.006456   0.003150   0.000343  -0.000316  -0.002456
     8  O    0.018542  -0.087074   0.012364   0.003150  -0.010953  -0.004458
     9  O    0.006963   0.010882   0.003282   0.000022  -0.000968  -0.002582
    10  H   -0.000878  -0.015934   0.004873   0.006096  -0.005288  -0.002588
    11  H    0.000503  -0.000152  -0.000292   0.000097  -0.000061  -0.000062
    12  C   -0.000693  -0.001629   0.001263   0.000232   0.000087   0.002827
    13  C    0.000420   0.000503  -0.000083  -0.000070  -0.000096  -0.001216
    14  N    0.000006   0.000000  -0.000023  -0.000002   0.000004  -0.000009
    15  H   -0.000070   0.000061  -0.000136   0.000003  -0.000006   0.000084
    16  H    0.000576  -0.000389  -0.000043   0.000000   0.000007  -0.000219
    17  H   -0.000001   0.000003   0.000024   0.000001  -0.000001  -0.000009
    18  H    0.000002  -0.000001  -0.000009  -0.000001   0.000000  -0.000004
    19  H    0.000013  -0.000013  -0.000008   0.000003  -0.000002   0.000011
    20  O   -0.000436   0.000823  -0.000075  -0.000034   0.000015  -0.000004
    21  H   -0.000468   0.000892   0.000486  -0.000043   0.000019   0.000044
    22  O    0.002049  -0.001918  -0.007547  -0.000074  -0.000119   0.000276
    23  H    0.000229  -0.000353  -0.000623  -0.000027   0.000069   0.000388
    24  O    0.003270  -0.001883   0.001365  -0.000386   0.000577  -0.002188
    25  H    0.000241  -0.000414   0.000376   0.000013   0.000002  -0.000007
    26  H   -0.000897   0.000651   0.000481  -0.000101   0.000259   0.000392
    27  O    0.001476   0.004794   0.003638  -0.000736   0.000722  -0.001861
    28  H   -0.000387   0.001262  -0.000678  -0.000098   0.000101   0.000605
    29  H    0.001805  -0.012145   0.000651   0.001210  -0.000732  -0.001010
    30  Cu   0.002091  -0.017740  -0.003465   0.003664  -0.005831  -0.004745
    31  Cl  -0.002598   0.000463  -0.004898   0.000451  -0.000179   0.003752
               7          8          9         10         11         12
     1  C    0.003710   0.018542   0.006963  -0.000878   0.000503  -0.000693
     2  C   -0.006456  -0.087074   0.010882  -0.015934  -0.000152  -0.001629
     3  N    0.003150   0.012364   0.003282   0.004873  -0.000292   0.001263
     4  H    0.000343   0.003150   0.000022   0.006096   0.000097   0.000232
     5  H   -0.000316  -0.010953  -0.000968  -0.005288  -0.000061   0.000087
     6  H   -0.002456  -0.004458  -0.002582  -0.002588  -0.000062   0.002827
     7  H   -0.001871   0.002389   0.000532   0.000699   0.000047  -0.000253
     8  O    0.002389   0.971700  -0.000904  -0.003879  -0.001584   0.000298
     9  O    0.000532  -0.000904  -0.026955   0.004006   0.000155   0.000194
    10  H    0.000699  -0.003879   0.004006   0.071656  -0.000962  -0.000052
    11  H    0.000047  -0.001584   0.000155  -0.000962   0.000907   0.000097
    12  C   -0.000253   0.000298   0.000194  -0.000052   0.000097   0.105326
    13  C    0.000195  -0.000127  -0.000023   0.000033  -0.000028  -0.085986
    14  N   -0.000018   0.000000  -0.000004  -0.000001   0.000001   0.010928
    15  H    0.000033  -0.000002   0.000002   0.000002  -0.000002  -0.000497
    16  H    0.000014   0.000073   0.000006  -0.000003   0.000004  -0.009279
    17  H   -0.000004  -0.000001  -0.000001   0.000000   0.000000   0.003001
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003307
    19  H    0.000008   0.000003   0.000006   0.000001   0.000000   0.000561
    20  O   -0.000268  -0.000033  -0.000098   0.000015  -0.000029  -0.002972
    21  H   -0.000099  -0.000408  -0.000023  -0.000053  -0.000076   0.004360
    22  O    0.002000   0.000134   0.000093  -0.000004   0.000004  -0.031676
    23  H    0.000165   0.000040   0.000032  -0.000019   0.000012  -0.001976
    24  O   -0.000831  -0.001089  -0.000351  -0.000107   0.000001  -0.002091
    25  H    0.000091   0.000010   0.000025   0.000023   0.000001   0.000432
    26  H    0.000012  -0.000516  -0.000045  -0.000050  -0.000006   0.000397
    27  O   -0.000889  -0.004539  -0.004261  -0.000790  -0.000130  -0.001498
    28  H   -0.000078  -0.000260   0.000141  -0.000117   0.000024   0.000169
    29  H    0.000591   0.004320   0.004894   0.001842   0.000545   0.000277
    30  Cu  -0.000461   0.019137   0.005466   0.002751  -0.000082  -0.009487
    31  Cl   0.000436   0.001538   0.001304   0.000075   0.000088   0.006227
              13         14         15         16         17         18
     1  C    0.000420   0.000006  -0.000070   0.000576  -0.000001   0.000002
     2  C    0.000503   0.000000   0.000061  -0.000389   0.000003  -0.000001
     3  N   -0.000083  -0.000023  -0.000136  -0.000043   0.000024  -0.000009
     4  H   -0.000070  -0.000002   0.000003   0.000000   0.000001  -0.000001
     5  H   -0.000096   0.000004  -0.000006   0.000007  -0.000001   0.000000
     6  H   -0.001216  -0.000009   0.000084  -0.000219  -0.000009  -0.000004
     7  H    0.000195  -0.000018   0.000033   0.000014  -0.000004   0.000000
     8  O   -0.000127   0.000000  -0.000002   0.000073  -0.000001   0.000000
     9  O   -0.000023  -0.000004   0.000002   0.000006  -0.000001   0.000000
    10  H    0.000033  -0.000001   0.000002  -0.000003   0.000000   0.000000
    11  H   -0.000028   0.000001  -0.000002   0.000004   0.000000   0.000000
    12  C   -0.085986   0.010928  -0.000497  -0.009279   0.003001  -0.003307
    13  C    0.038392  -0.005562   0.000851   0.005561  -0.002825   0.003070
    14  N   -0.005562  -0.002596  -0.000400  -0.000111  -0.000079   0.000271
    15  H    0.000851  -0.000400   0.000046   0.000376  -0.000188   0.000193
    16  H    0.005561  -0.000111   0.000376   0.003597  -0.000057  -0.000003
    17  H   -0.002825  -0.000079  -0.000188  -0.000057   0.000232  -0.000183
    18  H    0.003070   0.000271   0.000193  -0.000003  -0.000183  -0.000542
    19  H   -0.001193   0.000476  -0.000115   0.000228   0.000094  -0.000203
    20  O    0.008356  -0.003087  -0.000507   0.000164  -0.000305   0.000354
    21  H   -0.001915   0.000068  -0.000029  -0.000487   0.000024  -0.000011
    22  O    0.012535  -0.000790   0.000021  -0.000413  -0.000206   0.000024
    23  H    0.005449   0.001396   0.001744  -0.000821   0.000126  -0.000347
    24  O    0.000842  -0.000032   0.000070   0.000153  -0.000006  -0.000001
    25  H   -0.000225   0.000003   0.000026  -0.000095   0.000000  -0.000001
    26  H   -0.000168   0.000005  -0.000029   0.000023  -0.000001   0.000001
    27  O    0.002127  -0.000310   0.000065   0.000102  -0.000045   0.000025
    28  H   -0.000467   0.000035   0.000043  -0.000285   0.000004  -0.000007
    29  H   -0.000251   0.000035   0.000002   0.000141   0.000015  -0.000016
    30  Cu   0.003307  -0.000241   0.000056   0.005107  -0.000104   0.000154
    31  Cl  -0.003034   0.000728  -0.000940  -0.002521   0.000120  -0.000036
              19         20         21         22         23         24
     1  C    0.000013  -0.000436  -0.000468   0.002049   0.000229   0.003270
     2  C   -0.000013   0.000823   0.000892  -0.001918  -0.000353  -0.001883
     3  N   -0.000008  -0.000075   0.000486  -0.007547  -0.000623   0.001365
     4  H    0.000003  -0.000034  -0.000043  -0.000074  -0.000027  -0.000386
     5  H   -0.000002   0.000015   0.000019  -0.000119   0.000069   0.000577
     6  H    0.000011  -0.000004   0.000044   0.000276   0.000388  -0.002188
     7  H    0.000008  -0.000268  -0.000099   0.002000   0.000165  -0.000831
     8  O    0.000003  -0.000033  -0.000408   0.000134   0.000040  -0.001089
     9  O    0.000006  -0.000098  -0.000023   0.000093   0.000032  -0.000351
    10  H    0.000001   0.000015  -0.000053  -0.000004  -0.000019  -0.000107
    11  H    0.000000  -0.000029  -0.000076   0.000004   0.000012   0.000001
    12  C    0.000561  -0.002972   0.004360  -0.031676  -0.001976  -0.002091
    13  C   -0.001193   0.008356  -0.001915   0.012535   0.005449   0.000842
    14  N    0.000476  -0.003087   0.000068  -0.000790   0.001396  -0.000032
    15  H   -0.000115  -0.000507  -0.000029   0.000021   0.001744   0.000070
    16  H    0.000228   0.000164  -0.000487  -0.000413  -0.000821   0.000153
    17  H    0.000094  -0.000305   0.000024  -0.000206   0.000126  -0.000006
    18  H   -0.000203   0.000354  -0.000011   0.000024  -0.000347  -0.000001
    19  H   -0.000060  -0.000096  -0.000065  -0.000062   0.000140   0.000012
    20  O   -0.000096   0.008722  -0.000860   0.002578  -0.001126  -0.000098
    21  H   -0.000065  -0.000860  -0.000575  -0.001677  -0.000510  -0.000044
    22  O   -0.000062   0.002578  -0.001677   0.173154   0.002230   0.001070
    23  H    0.000140  -0.001126  -0.000510   0.002230  -0.000657   0.000004
    24  O    0.000012  -0.000098  -0.000044   0.001070   0.000004  -0.064076
    25  H    0.000002  -0.000014  -0.000028   0.000215   0.000014   0.000500
    26  H   -0.000001  -0.000031   0.000002  -0.000160   0.000090   0.001275
    27  O    0.000034  -0.001688   0.000019   0.005098   0.000273  -0.002313
    28  H   -0.000041   0.000045   0.000524  -0.000475  -0.000022  -0.000004
    29  H    0.000013  -0.000299  -0.000029  -0.000240  -0.000065   0.000633
    30  Cu   0.000086   0.004297  -0.001201  -0.020255  -0.001201   0.021628
    31  Cl  -0.000221   0.000764   0.000962   0.003422  -0.000771   0.009988
              25         26         27         28         29         30
     1  C    0.000241  -0.000897   0.001476  -0.000387   0.001805   0.002091
     2  C   -0.000414   0.000651   0.004794   0.001262  -0.012145  -0.017740
     3  N    0.000376   0.000481   0.003638  -0.000678   0.000651  -0.003465
     4  H    0.000013  -0.000101  -0.000736  -0.000098   0.001210   0.003664
     5  H    0.000002   0.000259   0.000722   0.000101  -0.000732  -0.005831
     6  H   -0.000007   0.000392  -0.001861   0.000605  -0.001010  -0.004745
     7  H    0.000091   0.000012  -0.000889  -0.000078   0.000591  -0.000461
     8  O    0.000010  -0.000516  -0.004539  -0.000260   0.004320   0.019137
     9  O    0.000025  -0.000045  -0.004261   0.000141   0.004894   0.005466
    10  H    0.000023  -0.000050  -0.000790  -0.000117   0.001842   0.002751
    11  H    0.000001  -0.000006  -0.000130   0.000024   0.000545  -0.000082
    12  C    0.000432   0.000397  -0.001498   0.000169   0.000277  -0.009487
    13  C   -0.000225  -0.000168   0.002127  -0.000467  -0.000251   0.003307
    14  N    0.000003   0.000005  -0.000310   0.000035   0.000035  -0.000241
    15  H    0.000026  -0.000029   0.000065   0.000043   0.000002   0.000056
    16  H   -0.000095   0.000023   0.000102  -0.000285   0.000141   0.005107
    17  H    0.000000  -0.000001  -0.000045   0.000004   0.000015  -0.000104
    18  H   -0.000001   0.000001   0.000025  -0.000007  -0.000016   0.000154
    19  H    0.000002  -0.000001   0.000034  -0.000041   0.000013   0.000086
    20  O   -0.000014  -0.000031  -0.001688   0.000045  -0.000299   0.004297
    21  H   -0.000028   0.000002   0.000019   0.000524  -0.000029  -0.001201
    22  O    0.000215  -0.000160   0.005098  -0.000475  -0.000240  -0.020255
    23  H    0.000014   0.000090   0.000273  -0.000022  -0.000065  -0.001201
    24  O    0.000500   0.001275  -0.002313  -0.000004   0.000633   0.021628
    25  H    0.000730   0.000128   0.000103  -0.000073   0.000046  -0.002746
    26  H    0.000128   0.000125   0.000071   0.000017  -0.000056  -0.002156
    27  O    0.000103   0.000071  -0.091105   0.003397   0.003908   0.023352
    28  H   -0.000073   0.000017   0.003397  -0.000034  -0.002371   0.000455
    29  H    0.000046  -0.000056   0.003908  -0.002371   0.000684  -0.000179
    30  Cu  -0.002746  -0.002156   0.023352   0.000455  -0.000179   0.156763
    31  Cl   0.001551  -0.000382   0.014816  -0.000630  -0.003471  -0.010354
              31
     1  C   -0.002598
     2  C    0.000463
     3  N   -0.004898
     4  H    0.000451
     5  H   -0.000179
     6  H    0.003752
     7  H    0.000436
     8  O    0.001538
     9  O    0.001304
    10  H    0.000075
    11  H    0.000088
    12  C    0.006227
    13  C   -0.003034
    14  N    0.000728
    15  H   -0.000940
    16  H   -0.002521
    17  H    0.000120
    18  H   -0.000036
    19  H   -0.000221
    20  O    0.000764
    21  H    0.000962
    22  O    0.003422
    23  H   -0.000771
    24  O    0.009988
    25  H    0.001551
    26  H   -0.000382
    27  O    0.014816
    28  H   -0.000630
    29  H   -0.003471
    30  Cu  -0.010354
    31  Cl  -0.263586
 Mulliken charges and spin densities:
               1          2
     1  C   -0.321615   0.102701
     2  C   -0.266565  -0.108505
     3  N   -0.010247   0.058774
     4  H    0.268758   0.019206
     5  H    0.256656  -0.011262
     6  H    0.275713  -0.005246
     7  H    0.392877   0.000415
     8  O   -0.033355   0.917870
     9  O   -0.380388   0.001791
    10  H    0.301681   0.061347
    11  H    0.348893  -0.000979
    12  C   -0.461335  -0.014720
    13  C   -0.285986  -0.021627
    14  N   -0.171019   0.000689
    15  H    0.268106   0.000757
    16  H    0.212977   0.001405
    17  H    0.360236  -0.000369
    18  H    0.359121  -0.000576
    19  H    0.346801  -0.000389
    20  O   -0.299749   0.014071
    21  H    0.390447  -0.001199
    22  O   -0.223696   0.139287
    23  H    0.226745   0.003884
    24  O   -0.365171  -0.034111
    25  H    0.319254   0.000926
    26  H    0.364384  -0.000668
    27  O   -0.406924  -0.046142
    28  H    0.276638   0.000794
    29  H    0.374018   0.000746
    30  Cu   0.106891   0.168066
    31  Cl  -0.224147  -0.246936
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.203799   0.110646
     2  C    0.035116  -0.047159
     3  N    0.658343   0.053944
     8  O   -0.033355   0.917870
     9  O   -0.031495   0.000812
    12  C   -0.234590  -0.010836
    13  C    0.195097  -0.019465
    14  N    0.895139  -0.000646
    20  O    0.090698   0.012871
    22  O   -0.223696   0.139287
    24  O    0.318467  -0.033853
    27  O    0.243732  -0.044601
    30  Cu   0.106891   0.168066
    31  Cl  -0.224147  -0.246936
 APT charges:
               1
     1  C    0.141086
     2  C    0.856059
     3  N   -0.626078
     4  H    0.029582
     5  H    0.059065
     6  H    0.147198
     7  H    0.141261
     8  O   -0.480648
     9  O   -0.978871
    10  H    0.044078
    11  H    0.397482
    12  C    1.530546
    13  C   -0.150071
    14  N   -0.290573
    15  H    0.025937
    16  H    0.051707
    17  H    0.351239
    18  H    0.186174
    19  H    0.352714
    20  O   -1.067209
    21  H    0.273995
    22  O   -0.085574
    23  H   -0.062676
    24  O   -0.381671
    25  H    0.322606
    26  H    0.397045
    27  O   -0.400394
    28  H    0.198289
    29  H    0.694173
    30  Cu  -0.298543
    31  Cl   0.622069
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.229734
     2  C    0.900137
     3  N   -0.337618
     8  O   -0.480648
     9  O   -0.581389
    12  C    1.467870
    13  C   -0.072427
    14  N    0.599554
    20  O   -0.793214
    22  O   -0.085574
    24  O    0.337980
    27  O    0.492068
    30  Cu  -0.298543
    31  Cl   0.622069
 Electronic spatial extent (au):  <R**2>=           4306.7224
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              7.4017    Y=             -5.7477    Z=              1.5043  Tot=              9.4913
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.8702   YY=            -76.9573   ZZ=            -67.1971
   XY=             -1.8498   XZ=            -14.6538   YZ=             15.1405
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             73.9649   YY=            -41.8626   ZZ=            -32.1024
   XY=             -1.8498   XZ=            -14.6538   YZ=             15.1405
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            378.0588  YYY=             32.9532  ZZZ=             14.7645  XYY=            -24.7835
  XXY=           -133.5299  XXZ=            -32.1048  XZZ=            -23.6856  YZZ=             -8.9342
  YYZ=             13.0005  XYZ=            -14.6328
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -306.5424 YYYY=           -927.6062 ZZZZ=           -478.7832 XXXY=           -215.6437
 XXXZ=           -146.0793 YYYX=            -11.7428 YYYZ=            125.0459 ZZZX=            -41.7115
 ZZZY=             88.4463 XXYY=           -576.0070 XXZZ=           -490.4020 YYZZ=           -194.5287
 XXYZ=             83.2173 YYXZ=             -3.5402 ZZXY=              4.6972
 N-N= 1.688775153748D+03 E-N=-1.005489986868D+04  KE= 2.819412219193D+03
  Exact polarizability: 369.657 -95.440 462.711  98.062-282.576 398.429
 Approx polarizability: 273.618 -25.090 176.732  44.558 -46.580 180.624
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.06375      71.66589      25.57217      23.90517
     2  C(13)             -0.04040     -45.41757     -16.20612     -15.14967
     3  N(14)              0.04363      14.09682       5.03010       4.70219
     4  H(1)               0.00596      26.65618       9.51159       8.89155
     5  H(1)              -0.00119      -5.29885      -1.89076      -1.76751
     6  H(1)              -0.00086      -3.86234      -1.37818      -1.28834
     7  H(1)              -0.00047      -2.11464      -0.75456      -0.70537
     8  O(17)              0.10452     -63.35678     -22.60727     -21.13355
     9  O(17)             -0.00375       2.27589       0.81209       0.75916
    10  H(1)               0.02647     118.30053      42.21257      39.46081
    11  H(1)               0.00028       1.23518       0.44074       0.41201
    12  C(13)             -0.00297      -3.34088      -1.19211      -1.11440
    13  C(13)             -0.01471     -16.53298      -5.89938      -5.51481
    14  N(14)              0.00141       0.45690       0.16303       0.15240
    15  H(1)               0.00039       1.74361       0.62216       0.58161
    16  H(1)               0.00002       0.09654       0.03445       0.03220
    17  H(1)               0.00001       0.02538       0.00906       0.00847
    18  H(1)              -0.00040      -1.77457      -0.63321      -0.59193
    19  H(1)              -0.00004      -0.16597      -0.05922      -0.05536
    20  O(17)              0.00384      -2.32636      -0.83010      -0.77599
    21  H(1)              -0.00027      -1.18953      -0.42445      -0.39679
    22  O(17)              0.02627     -15.92608      -5.68282      -5.31237
    23  H(1)               0.00140       6.25802       2.23302       2.08745
    24  O(17)             -0.04137      25.07548       8.94756       8.36428
    25  H(1)               0.00067       2.97707       1.06229       0.99304
    26  H(1)               0.00009       0.38749       0.13827       0.12925
    27  O(17)             -0.06304      38.21753      13.63697      12.74800
    28  H(1)               0.00078       3.48638       1.24403       1.16293
    29  H(1)               0.00028       1.23546       0.44084       0.41211
    30  Cu(63)            -0.01312     -15.55985      -5.55214      -5.19021
    31  Cl(35)             0.02578      11.30151       4.03266       3.76978
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.056731     -0.060078      0.116809
     2   Atom       -0.012755      0.021954     -0.009198
     3   Atom       -0.011555      0.013847     -0.002292
     4   Atom       -0.006006      0.004147      0.001859
     5   Atom       -0.010519     -0.005943      0.016461
     6   Atom       -0.000518      0.006374     -0.005855
     7   Atom       -0.003164     -0.007457      0.010621
     8   Atom        0.096770     -1.608632      1.511863
     9   Atom       -0.008836      0.016065     -0.007228
    10   Atom        0.008377      0.003988     -0.012364
    11   Atom       -0.006217      0.010616     -0.004398
    12   Atom        0.017415      0.000872     -0.018288
    13   Atom        0.000704      0.001923     -0.002627
    14   Atom       -0.001714      0.001078      0.000636
    15   Atom        0.002450     -0.002018     -0.000431
    16   Atom        0.000622     -0.000597     -0.000026
    17   Atom        0.000652     -0.000412     -0.000240
    18   Atom        0.000494     -0.000420     -0.000074
    19   Atom        0.001029     -0.000975     -0.000054
    20   Atom       -0.024885      0.006548      0.018338
    21   Atom       -0.000317      0.000329     -0.000012
    22   Atom        0.437361     -0.690967      0.253606
    23   Atom        0.001621     -0.000872     -0.000749
    24   Atom       -0.023611     -0.033501      0.057113
    25   Atom        0.001318     -0.001784      0.000466
    26   Atom        0.002833      0.003661     -0.006493
    27   Atom        0.102898     -0.112641      0.009743
    28   Atom        0.010424     -0.004058     -0.006366
    29   Atom       -0.002879      0.000966      0.001913
    30   Atom        1.258436     -0.507353     -0.751084
    31   Atom        0.896690     -0.389769     -0.506920
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001851      0.030249     -0.032705
     2   Atom        0.010923      0.023588     -0.027762
     3   Atom        0.056814     -0.038706     -0.061940
     4   Atom        0.006472     -0.001557     -0.009867
     5   Atom       -0.003641     -0.007646      0.005126
     6   Atom       -0.006212      0.002274     -0.004267
     7   Atom        0.001414      0.004565     -0.002539
     8   Atom        0.618954      2.489407      0.824412
     9   Atom        0.002457     -0.001780      0.012938
    10   Atom        0.016195     -0.006238     -0.006936
    11   Atom       -0.001519     -0.000622      0.004786
    12   Atom       -0.014480      0.003788      0.007596
    13   Atom       -0.015918      0.016659      0.016762
    14   Atom        0.000855      0.001512     -0.000538
    15   Atom       -0.000563     -0.001773     -0.001192
    16   Atom        0.001978     -0.003013      0.001203
    17   Atom        0.000163     -0.000384      0.000254
    18   Atom        0.000179     -0.000068      0.000238
    19   Atom       -0.000051     -0.000418     -0.000097
    20   Atom       -0.014032     -0.010096      0.083218
    21   Atom       -0.002850     -0.000252      0.002561
    22   Atom        0.099057      1.234957      0.951115
    23   Atom       -0.002629     -0.000472     -0.000341
    24   Atom        0.128501      0.074681     -0.052987
    25   Atom       -0.000030      0.005822      0.004997
    26   Atom        0.002568      0.002235      0.004935
    27   Atom        0.059603      0.038402     -0.144322
    28   Atom       -0.004308      0.000514      0.005437
    29   Atom       -0.014573     -0.001995      0.002110
    30   Atom        0.241982      0.082752     -2.064979
    31   Atom       -0.062022      0.088182      1.287583
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0679    -9.106    -3.249    -3.038 -0.4807  0.8465  0.2287
     1 C(13)  Bbb    -0.0597    -8.014    -2.860    -2.673  0.8619  0.5041 -0.0543
              Bcc     0.1276    17.120     6.109     5.711  0.1612 -0.1710  0.9720
 
              Baa    -0.0458    -6.143    -2.192    -2.049 -0.6175  0.3815  0.6878
     2 C(13)  Bbb     0.0074     0.995     0.355     0.332  0.7842  0.3667  0.5006
              Bcc     0.0384     5.148     1.837     1.717 -0.0612  0.8485 -0.5256
 
              Baa    -0.0616    -2.378    -0.848    -0.793 -0.4909  0.7429  0.4551
     3 N(14)  Bbb    -0.0458    -1.768    -0.631    -0.590  0.7145  0.0444  0.6982
              Bcc     0.1075     4.146     1.479     1.383  0.4985  0.6680 -0.5526
 
              Baa    -0.0104    -5.528    -1.973    -1.844  0.7251 -0.5780 -0.3743
     4 H(1)   Bbb    -0.0043    -2.284    -0.815    -0.762  0.6296  0.3364  0.7003
              Bcc     0.0146     7.812     2.788     2.606  0.2789  0.7435 -0.6078
 
              Baa    -0.0133    -7.104    -2.535    -2.370  0.9259  0.3316  0.1807
     5 H(1)   Bbb    -0.0065    -3.476    -1.240    -1.159 -0.2708  0.9165 -0.2946
              Bcc     0.0198    10.580     3.775     3.529 -0.2633  0.2238  0.9384
 
              Baa    -0.0072    -3.853    -1.375    -1.285 -0.0806  0.2648  0.9609
     6 H(1)   Bbb    -0.0042    -2.221    -0.793    -0.741  0.8705  0.4883 -0.0615
              Bcc     0.0114     6.075     2.168     2.026 -0.4855  0.8316 -0.2699
 
              Baa    -0.0087    -4.642    -1.656    -1.549 -0.4024  0.8906  0.2121
     7 H(1)   Bbb    -0.0035    -1.871    -0.667    -0.624  0.8734  0.4429 -0.2026
              Bcc     0.0122     6.513     2.324     2.172  0.2744 -0.1037  0.9560
 
              Baa    -1.8131   131.195    46.814    43.762 -0.0364  0.9760 -0.2148
     8 O(17)  Bbb    -1.7834   129.045    46.046    43.045  0.8057 -0.0985 -0.5840
              Bcc     3.5965  -260.240   -92.860   -86.807  0.5912  0.1943  0.7828
 
              Baa    -0.0143     1.033     0.369     0.344  0.4390 -0.3823  0.8131
     9 O(17)  Bbb    -0.0076     0.552     0.197     0.184  0.8971  0.1364 -0.4202
              Bcc     0.0219    -1.585    -0.565    -0.529  0.0497  0.9139  0.4029
 
              Baa    -0.0149    -7.960    -2.840    -2.655  0.0297  0.3217  0.9464
    10 H(1)   Bbb    -0.0099    -5.290    -1.888    -1.765 -0.6874  0.6939 -0.2143
              Bcc     0.0248    13.250     4.728     4.420  0.7256  0.6442 -0.2418
 
              Baa    -0.0064    -3.420    -1.220    -1.141  0.9598  0.0068  0.2806
    11 H(1)   Bbb    -0.0057    -3.066    -1.094    -1.023 -0.2664 -0.2933  0.9182
              Bcc     0.0122     6.486     2.314     2.163 -0.0885  0.9560  0.2797
 
              Baa    -0.0229    -3.079    -1.099    -1.027 -0.2334 -0.4213  0.8764
    12 C(13)  Bbb    -0.0029    -0.386    -0.138    -0.129  0.4477  0.7535  0.4815
              Bcc     0.0258     3.466     1.237     1.156  0.8632 -0.5048 -0.0128
 
              Baa    -0.0330    -4.428    -1.580    -1.477 -0.5642 -0.5519  0.6141
    13 C(13)  Bbb     0.0156     2.100     0.749     0.700  0.6030  0.2325  0.7631
              Bcc     0.0174     2.329     0.831     0.777 -0.5639  0.8008  0.2016
 
              Baa    -0.0027    -0.105    -0.037    -0.035  0.8654 -0.2558 -0.4309
    14 N(14)  Bbb     0.0013     0.048     0.017     0.016  0.4642  0.7332  0.4970
              Bcc     0.0015     0.057     0.020     0.019  0.1888 -0.6301  0.7532
 
              Baa    -0.0030    -1.609    -0.574    -0.537  0.2590  0.7973  0.5452
    15 H(1)   Bbb    -0.0003    -0.148    -0.053    -0.049  0.3432 -0.6036  0.7196
              Bcc     0.0033     1.757     0.627     0.586  0.9028  0.0007 -0.4300
 
              Baa    -0.0041    -2.210    -0.789    -0.737  0.5988 -0.5361  0.5950
    16 H(1)   Bbb     0.0007     0.361     0.129     0.120  0.2029  0.8203  0.5348
              Bcc     0.0035     1.849     0.660     0.617  0.7747  0.1995 -0.6000
 
              Baa    -0.0007    -0.370    -0.132    -0.124 -0.2690  0.7255 -0.6335
    17 H(1)   Bbb    -0.0001    -0.056    -0.020    -0.019  0.2066  0.6859  0.6977
              Bcc     0.0008     0.426     0.152     0.142  0.9407  0.0567 -0.3344
 
              Baa    -0.0006    -0.307    -0.110    -0.102 -0.1758  0.8798 -0.4417
    18 H(1)   Bbb     0.0000     0.025     0.009     0.008 -0.0402  0.4419  0.8962
              Bcc     0.0005     0.282     0.101     0.094  0.9836  0.1753 -0.0423
 
              Baa    -0.0010    -0.528    -0.188    -0.176  0.0507  0.9908  0.1252
    19 H(1)   Bbb    -0.0002    -0.097    -0.035    -0.032  0.3182 -0.1349  0.9384
              Bcc     0.0012     0.625     0.223     0.209  0.9467 -0.0077 -0.3221
 
              Baa    -0.0712     5.155     1.839     1.719  0.0756  0.7348 -0.6741
    20 O(17)  Bbb    -0.0270     1.951     0.696     0.651  0.9877  0.0374  0.1515
              Bcc     0.0982    -7.106    -2.536    -2.370 -0.1365  0.6773  0.7229
 
              Baa    -0.0036    -1.942    -0.693    -0.648  0.5612  0.6940 -0.4510
    21 H(1)   Bbb    -0.0004    -0.212    -0.076    -0.071  0.6609 -0.0477  0.7490
              Bcc     0.0040     2.154     0.769     0.718 -0.4983  0.7184  0.4854
 
              Baa    -1.5056   108.947    38.875    36.341  0.3638  0.6884 -0.6275
    22 O(17)  Bbb    -0.2988    21.620     7.714     7.212  0.6646 -0.6638 -0.3429
              Bcc     1.8044  -130.566   -46.589   -43.552  0.6526  0.2923  0.6990
 
              Baa    -0.0027    -1.433    -0.511    -0.478  0.5231  0.8085  0.2696
    23 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.109 -0.0990 -0.2566  0.9614
              Bcc     0.0033     1.759     0.628     0.587  0.8465 -0.5296 -0.0542
 
              Baa    -0.1900    13.751     4.907     4.587  0.6657 -0.6626 -0.3432
    24 O(17)  Bbb     0.0782    -5.657    -2.018    -1.887 -0.2246 -0.6165  0.7547
              Bcc     0.1119    -8.094    -2.888    -2.700  0.7117  0.4253  0.5592
 
              Baa    -0.0076    -4.070    -1.452    -1.358 -0.4443 -0.5835  0.6798
    25 H(1)   Bbb    -0.0004    -0.215    -0.077    -0.072 -0.6553  0.7291  0.1974
              Bcc     0.0080     4.285     1.529     1.429  0.6108  0.3578  0.7063
 
              Baa    -0.0086    -4.594    -1.639    -1.532 -0.1025 -0.3526  0.9301
    26 H(1)   Bbb     0.0008     0.439     0.157     0.146  0.8287 -0.5476 -0.1162
              Bcc     0.0078     4.155     1.483     1.386  0.5503  0.7588  0.3483
 
              Baa    -0.2236    16.180     5.773     5.397 -0.2122  0.8151  0.5391
    27 O(17)  Bbb     0.1053    -7.616    -2.718    -2.540  0.0648 -0.5387  0.8400
              Bcc     0.1184    -8.564    -3.056    -2.857  0.9751  0.2132  0.0615
 
              Baa    -0.0112    -5.994    -2.139    -1.999 -0.1473 -0.6520  0.7438
    28 H(1)   Bbb    -0.0004    -0.229    -0.082    -0.076  0.2478  0.7037  0.6659
              Bcc     0.0117     6.223     2.221     2.076  0.9576 -0.2824 -0.0579
 
              Baa    -0.0157    -8.354    -2.981    -2.786  0.7523  0.6588  0.0063
    29 H(1)   Bbb     0.0012     0.661     0.236     0.221  0.1443 -0.1741  0.9741
              Bcc     0.0144     7.692     2.745     2.566 -0.6428  0.7319  0.2261
 
              Baa    -2.7107  -383.784  -136.944  -128.017 -0.0569  0.6860  0.7253
    30 Cu(63) Bbb     1.2096   171.254    61.108    57.124  0.8863 -0.2997  0.3530
              Bcc     1.5011   212.530    75.836    70.892  0.4596  0.6630 -0.5910
 
              Baa    -1.7416   -91.150   -32.524   -30.404 -0.0404 -0.6901  0.7226
    31 Cl(35) Bbb     0.8366    43.784    15.623    14.605 -0.2417  0.7084  0.6631
              Bcc     0.9050    47.366    16.901    15.800  0.9695  0.1479  0.1954
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Mar 31 18:03:37 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Wed Mar 31 18:03:58 2021, MaxMem=  4294967296 cpu:       313.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 18:03:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 18:09:11 2021, MaxMem=  4294967296 cpu:      4953.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.91205755D+00-2.26132187D+00 5.91855076D-01
 Polarizability= 3.69656500D+02-9.54402982D+01 4.62710631D+02
                 9.80615005D+01-2.82576197D+02 3.98428646D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001062165    0.005018477   -0.002915009
      2        6          -0.001614515   -0.002251905   -0.002185719
      3        7           0.000247255   -0.000911036    0.000526083
      4        1           0.001059255   -0.000943659    0.000375522
      5        1           0.000178690   -0.000080654    0.000108905
      6        1           0.002382730    0.000233490   -0.002086293
      7        1           0.001527423    0.001510432    0.000227028
      8        8           0.001223790    0.000810529    0.001778632
      9        8           0.000505679    0.000970603    0.000856618
     10        1           0.000091302   -0.000519630    0.000057701
     11        1           0.000078962    0.000056442    0.000387389
     12        6          -0.005248923    0.024288372   -0.002462184
     13        6          -0.001034891   -0.008959726    0.000372183
     14        7           0.006232688    0.001354275   -0.003528023
     15        1           0.000107136   -0.000203658    0.000406547
     16        1          -0.000634837   -0.000436841    0.000273723
     17        1          -0.000472336    0.000148884   -0.000591866
     18        1           0.000573124   -0.001461968    0.000222953
     19        1          -0.000412060    0.000730074    0.000617305
     20        8          -0.000895745   -0.007695816   -0.002738560
     21        1           0.000706743    0.001513925    0.002288959
     22        8          -0.026466181   -0.000038469   -0.003300380
     23        1           0.002540235   -0.003545418    0.000172854
     24        8          -0.001423680    0.002839605   -0.003848896
     25        1          -0.000583315    0.000814648    0.000795802
     26        1           0.001195540   -0.000623698    0.000711341
     27        8           0.000524842    0.000831092   -0.002694831
     28        1          -0.000239466   -0.001233730   -0.001432539
     29        1          -0.001643133    0.000081597   -0.000572810
     30       29           0.023924330   -0.004721034    0.010427827
     31       17          -0.003492807   -0.007575203    0.007749738
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026466181 RMS     0.005204506
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 31 18:09:12 2021, MaxMem=  4294967296 cpu:         8.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.099506925 RMS     0.014560316
 Search for a local minimum.
 Step number   1 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14560D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.65586  -0.03804  -0.01016  -0.00436  -0.00021
     Eigenvalues ---    0.00117   0.00190   0.00260   0.00400   0.00616
     Eigenvalues ---    0.00718   0.00938   0.01077   0.01269   0.01641
     Eigenvalues ---    0.01945   0.02422   0.02891   0.03146   0.03528
     Eigenvalues ---    0.03753   0.04031   0.04171   0.04240   0.04418
     Eigenvalues ---    0.04459   0.04698   0.04958   0.05208   0.05215
     Eigenvalues ---    0.05581   0.05880   0.06095   0.06158   0.06799
     Eigenvalues ---    0.07098   0.07304   0.07611   0.07969   0.08404
     Eigenvalues ---    0.09400   0.09708   0.10270   0.10995   0.11522
     Eigenvalues ---    0.11725   0.12307   0.13034   0.13373   0.14078
     Eigenvalues ---    0.14390   0.15124   0.16449   0.16943   0.17104
     Eigenvalues ---    0.19672   0.20886   0.21527   0.22780   0.25234
     Eigenvalues ---    0.28552   0.30709   0.31786   0.31913   0.33009
     Eigenvalues ---    0.33318   0.34849   0.35117   0.36394   0.36745
     Eigenvalues ---    0.37094   0.37429   0.39709   0.44293   0.45134
     Eigenvalues ---    0.45869   0.46609   0.46612   0.46989   0.47903
     Eigenvalues ---    0.51157   0.53960   0.55509   0.56033   0.56247
     Eigenvalues ---    0.56443   0.66724
 Eigenvalue     1 is  -6.56D-01 should be greater than     0.000000 Eigenvector:
                          A39       A45       A38       D49       R14
   1                    0.55172   0.47573   0.40103  -0.25281  -0.20998
                          R23       A44       A48       R30       D51
   1                    0.16060  -0.14928  -0.14296  -0.13701  -0.12119
 Eigenvalue     2 is  -3.80D-02 should be greater than     0.000000 Eigenvector:
                          R30       A39       D49       D58       R29
   1                    0.46883   0.40159  -0.31786  -0.29562   0.23429
                          R26       D62       A44       R10       D60
   1                    0.19561  -0.18535   0.16613   0.16135  -0.15663
 Eigenvalue     3 is  -1.02D-02 should be greater than     0.000000 Eigenvector:
                          D51       A39       D52       A45       D49
   1                    0.45234   0.39323   0.32908  -0.28748  -0.21508
                          R30       R23       D58       D50       A43
   1                   -0.20143  -0.19980   0.19108   0.18455   0.18245
 Eigenvalue     4 is  -4.36D-03 should be greater than     0.000000 Eigenvector:
                          D25       D61       D56       D23       D1
   1                   -0.25871   0.24555   0.21828  -0.21634   0.20432
                          D62       D27       D24       A44       A7
   1                    0.20079  -0.19792  -0.19309   0.19196  -0.17313
 Eigenvalue     5 is  -2.09D-04 should be greater than     0.000000 Eigenvector:
                          D56       D60       D55       D62       D54
   1                   -0.38930   0.30867  -0.30359   0.29918  -0.28716
                          A44       A43       D59       D61       D53
   1                    0.27579  -0.26803   0.22714   0.21765  -0.20145
 RFO step:  Lambda=-6.94827470D-01 EMin=-6.55858620D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.365
 Iteration  1 RMS(Cart)=  0.25085664 RMS(Int)=  0.01298752
 Iteration  2 RMS(Cart)=  0.14762458 RMS(Int)=  0.00304843
 Iteration  3 RMS(Cart)=  0.00526488 RMS(Int)=  0.00032690
 Iteration  4 RMS(Cart)=  0.00001368 RMS(Int)=  0.00032683
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00032683
 ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89683  -0.00085   0.00000  -0.00040  -0.00040   2.89643
    R2        2.79305  -0.00257   0.00000   0.00071   0.00071   2.79376
    R3        2.04508   0.00056   0.00000  -0.00010  -0.00010   2.04498
    R4        2.04164  -0.00009   0.00000   0.00007   0.00007   2.04171
    R5        2.55573   0.00022   0.00000  -0.00081  -0.00081   2.55492
    R6        2.65620  -0.00097   0.00000  -0.00022  -0.00022   2.65598
    R7        2.05778   0.00000   0.00000   0.00032   0.00032   2.05810
    R8        1.90995   0.00103   0.00000   0.00054   0.00054   1.91049
    R9        1.90884   0.00082   0.00000  -0.00067  -0.00067   1.90817
   R10        3.84481  -0.00760   0.00000  -0.03272  -0.03272   3.81208
   R11        1.80427  -0.00036   0.00000   0.00045   0.00045   1.80472
   R12        2.90612  -0.00032   0.00000  -0.00083  -0.00083   2.90530
   R13        2.61474  -0.00117   0.00000   0.00808   0.00808   2.62282
   R14        2.55748   0.01839   0.00000   0.04652   0.04652   2.60400
   R15        2.06704   0.00219   0.00000  -0.00264  -0.00264   2.06440
   R16        2.80535   0.00468   0.00000   0.00397   0.00397   2.80932
   R17        2.03907   0.00012   0.00000   0.00033   0.00033   2.03940
   R18        2.04331  -0.00013   0.00000  -0.00004  -0.00004   2.04328
   R19        1.91752  -0.00076   0.00000  -0.00198  -0.00198   1.91554
   R20        1.91624  -0.00043   0.00000  -0.00022  -0.00022   1.91602
   R21        1.92136  -0.00067   0.00000  -0.00052  -0.00052   1.92085
   R22        1.81624  -0.02616   0.00000  -0.02574  -0.02574   1.79051
   R23        3.79573  -0.02634   0.00000  -0.04522  -0.04522   3.75051
   R24        1.80823   0.00030   0.00000  -0.00006  -0.00006   1.80817
   R25        1.80663   0.00069   0.00000  -0.00005  -0.00005   1.80658
   R26        3.80803   0.00114   0.00000  -0.01508  -0.01508   3.79295
   R27        1.81062   0.00075   0.00000   0.00009   0.00009   1.81071
   R28        1.83571   0.00135   0.00000   0.00092   0.00092   1.83663
   R29        3.86169   0.00000   0.00000  -0.01547  -0.01547   3.84622
   R30        4.25220  -0.01117   0.00000  -0.07902  -0.07902   4.17318
    A1        1.92454  -0.00259   0.00000   0.00256   0.00256   1.92710
    A2        1.88532   0.00137   0.00000  -0.00043  -0.00043   1.88489
    A3        1.90863   0.00072   0.00000   0.00327   0.00327   1.91189
    A4        1.92762  -0.00050   0.00000  -0.00709  -0.00709   1.92053
    A5        1.91025   0.00118   0.00000   0.00095   0.00094   1.91119
    A6        1.90719  -0.00015   0.00000   0.00079   0.00079   1.90798
    A7        1.86978  -0.00267   0.00000  -0.00048  -0.00048   1.86930
    A8        1.88704  -0.00131   0.00000  -0.00038  -0.00038   1.88666
    A9        1.89879   0.00108   0.00000  -0.00126  -0.00127   1.89752
   A10        1.96659   0.00128   0.00000   0.00170   0.00170   1.96829
   A11        1.90289   0.00098   0.00000   0.00009   0.00009   1.90297
   A12        1.93646   0.00052   0.00000   0.00020   0.00020   1.93666
   A13        1.89173   0.00252   0.00000   0.00010   0.00010   1.89183
   A14        1.88653   0.00255   0.00000   0.00498   0.00501   1.89155
   A15        2.06662  -0.00384   0.00000   0.00918   0.00918   2.07580
   A16        1.82159  -0.00014   0.00000   0.00022   0.00019   1.82178
   A17        1.89150  -0.00097   0.00000  -0.00172  -0.00175   1.88975
   A18        1.89061   0.00027   0.00000  -0.01375  -0.01376   1.87685
   A19        1.93317  -0.00006   0.00000   0.00193   0.00193   1.93509
   A20        1.94057   0.00129   0.00000  -0.00292  -0.00292   1.93765
   A21        1.86540   0.01611   0.00000   0.00353   0.00351   1.86891
   A22        1.90973  -0.00233   0.00000   0.00179   0.00178   1.91152
   A23        2.02159  -0.01955   0.00000  -0.00655  -0.00655   2.01504
   A24        1.87120   0.00214   0.00000   0.00148   0.00149   1.87268
   A25        1.85172   0.00263   0.00000   0.00328   0.00327   1.85499
   A26        1.89345   0.00718   0.00000   0.00705   0.00706   1.90051
   A27        1.94353  -0.00200   0.00000  -0.00184  -0.00184   1.94169
   A28        1.91915  -0.00244   0.00000  -0.00294  -0.00294   1.91621
   A29        1.89981  -0.00237   0.00000  -0.00134  -0.00134   1.89846
   A30        1.88252  -0.00167   0.00000  -0.00373  -0.00373   1.87879
   A31        1.92398   0.00140   0.00000   0.00283   0.00282   1.92680
   A32        1.95947  -0.00019   0.00000   0.00195   0.00195   1.96142
   A33        1.93738   0.00235   0.00000  -0.00049  -0.00049   1.93689
   A34        1.92500  -0.00142   0.00000  -0.00010  -0.00010   1.92490
   A35        1.87262  -0.00081   0.00000  -0.00106  -0.00106   1.87155
   A36        1.87862   0.00034   0.00000  -0.00006  -0.00006   1.87856
   A37        1.88798  -0.00030   0.00000  -0.00032  -0.00032   1.88767
   A38        1.93360  -0.09951   0.00000  -0.11534  -0.11534   1.81826
   A39        2.78822  -0.09393   0.00000  -0.18588  -0.18588   2.60234
   A40        1.87844  -0.00032   0.00000   0.00195   0.00195   1.88039
   A41        1.97517   0.00198   0.00000  -0.01519  -0.01520   1.95997
   A42        2.18580  -0.00203   0.00000   0.00635   0.00634   2.19215
   A43        1.87200   0.01804   0.00000   0.06363   0.06218   1.93417
   A44        2.10392   0.02322   0.00000   0.01123   0.01142   2.11533
   A45        1.73344  -0.07420   0.00000  -0.13649  -0.13633   1.59711
   A46        1.88096  -0.00637   0.00000  -0.00190  -0.00326   1.87771
   A47        1.92879   0.01132   0.00000   0.00013   0.00106   1.92985
   A48        1.93847   0.02586   0.00000   0.05744   0.05669   1.99515
   A49        1.58068   0.00361   0.00000  -0.01226  -0.01266   1.56801
   A50        1.55122  -0.00065   0.00000  -0.00465  -0.00485   1.54636
   A51        1.58091  -0.00204   0.00000   0.00448   0.00427   1.58518
   A52        1.56574  -0.00063   0.00000   0.00647   0.00646   1.57219
   A53        3.11695  -0.00128   0.00000   0.00182   0.00161   3.11856
   A54        3.14665  -0.00267   0.00000   0.01094   0.01073   3.15737
   A55        3.11194   0.00278   0.00000  -0.03534  -0.03536   3.07658
   A56        3.28987   0.00313   0.00000   0.02363   0.02392   3.31380
    D1       -1.22679  -0.00040   0.00000  -0.01184  -0.01184  -1.23863
    D2        0.89714  -0.00114   0.00000  -0.01030  -0.01030   0.88684
    D3        3.00169  -0.00066   0.00000  -0.01101  -0.01102   2.99067
    D4        2.94844   0.00091   0.00000  -0.00443  -0.00443   2.94401
    D5       -1.21082   0.00017   0.00000  -0.00289  -0.00289  -1.21371
    D6        0.89373   0.00065   0.00000  -0.00361  -0.00361   0.89012
    D7        0.87449  -0.00011   0.00000  -0.00699  -0.00698   0.86750
    D8        2.99841  -0.00085   0.00000  -0.00545  -0.00545   2.99297
    D9       -1.18023  -0.00037   0.00000  -0.00616  -0.00616  -1.18639
   D10       -1.30283   0.00141   0.00000   0.01147   0.01146  -1.29137
   D11        3.01573  -0.00094   0.00000   0.00869   0.00870   3.02443
   D12        0.85932  -0.00064   0.00000   0.01622   0.01622   0.87553
   D13        0.77961   0.00115   0.00000   0.00808   0.00807   0.78768
   D14       -1.18501  -0.00120   0.00000   0.00530   0.00531  -1.17971
   D15        2.94176  -0.00090   0.00000   0.01283   0.01282   2.95458
   D16        2.88005   0.00140   0.00000   0.00522   0.00521   2.88527
   D17        0.91543  -0.00095   0.00000   0.00244   0.00245   0.91788
   D18       -1.24098  -0.00065   0.00000   0.00997   0.00996  -1.23102
   D19        2.65946   0.00131   0.00000   0.00069   0.00069   2.66016
   D20       -1.56066  -0.00209   0.00000   0.00087   0.00087  -1.55980
   D21        0.57860   0.00050   0.00000   0.00236   0.00236   0.58096
   D22        1.32511  -0.00097   0.00000  -0.01189  -0.01180   1.31331
   D23       -1.66842   0.00227   0.00000   0.01104   0.01092  -1.65750
   D24       -2.79581  -0.00129   0.00000  -0.00624  -0.00615  -2.80196
   D25        0.49384   0.00195   0.00000   0.01669   0.01657   0.51041
   D26       -0.82928  -0.00180   0.00000  -0.01369  -0.01355  -0.84283
   D27        2.46037   0.00145   0.00000   0.00924   0.00917   2.46954
   D28       -0.85912  -0.00493   0.00000   0.00156   0.00156  -0.85756
   D29       -2.94952  -0.00540   0.00000  -0.00019  -0.00019  -2.94971
   D30        1.19584  -0.00413   0.00000  -0.00048  -0.00049   1.19535
   D31       -3.08083   0.00741   0.00000   0.00931   0.00932  -3.07151
   D32        1.11195   0.00695   0.00000   0.00757   0.00757   1.11952
   D33       -1.02587   0.00822   0.00000   0.00727   0.00727  -1.01860
   D34        1.20453  -0.00297   0.00000   0.00274   0.00274   1.20727
   D35       -0.88587  -0.00344   0.00000   0.00099   0.00099  -0.88488
   D36       -3.02370  -0.00217   0.00000   0.00070   0.00069  -3.02301
   D37       -1.44235  -0.00438   0.00000   0.00089   0.00088  -1.44148
   D38        0.69127   0.00346   0.00000  -0.00175  -0.00174   0.68953
   D39        2.75407  -0.00362   0.00000  -0.00053  -0.00053   2.75354
   D40       -1.23782   0.00024   0.00000  -0.00079  -0.00080  -1.23861
   D41        2.94947  -0.00023   0.00000  -0.00042  -0.00042   2.94904
   D42        0.85717  -0.00044   0.00000   0.00036   0.00035   0.85752
   D43        0.87971   0.00072   0.00000   0.00042   0.00042   0.88013
   D44       -1.21620   0.00025   0.00000   0.00079   0.00079  -1.21540
   D45        2.97469   0.00004   0.00000   0.00157   0.00157   2.97626
   D46        2.96721   0.00010   0.00000   0.00090   0.00090   2.96811
   D47        0.87130  -0.00036   0.00000   0.00127   0.00127   0.87258
   D48       -1.22100  -0.00057   0.00000   0.00205   0.00205  -1.21895
   D49       -0.86631   0.03954   0.00000   0.10518   0.10518  -0.76112
   D50        2.37360  -0.00630   0.00000   0.00593   0.00405   2.37765
   D51       -1.75111   0.01916   0.00000   0.07018   0.07012  -1.68099
   D52        0.36628   0.00653   0.00000   0.04228   0.04421   0.41048
   D53        3.10632  -0.00107   0.00000   0.00767   0.00761   3.11392
   D54       -0.06824   0.00143   0.00000  -0.02748  -0.02741  -0.09565
   D55        0.75228  -0.00066   0.00000   0.01749   0.01742   0.76970
   D56       -2.42228   0.00184   0.00000  -0.01766  -0.01760  -2.43988
   D57       -1.52600  -0.00058   0.00000   0.02552   0.02643  -1.49957
   D58        1.64524  -0.00336   0.00000   0.06087   0.06179   1.70704
   D59        2.79402   0.01057   0.00000   0.01886   0.01854   2.81256
   D60       -0.31792   0.00779   0.00000   0.05420   0.05390  -0.26402
   D61        0.70732  -0.00564   0.00000  -0.01610  -0.01671   0.69061
   D62       -2.40462  -0.00842   0.00000   0.01925   0.01865  -2.38597
         Item               Value     Threshold  Converged?
 Maximum Force            0.099507     0.000450     NO 
 RMS     Force            0.014560     0.000300     NO 
 Maximum Displacement     1.391035     0.001800     NO 
 RMS     Displacement     0.394722     0.001200     NO 
 Predicted change in Energy=-7.731705D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 18:09:12 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.689590   -0.789481    1.193316
      2          6           0       -3.233741   -0.808265   -0.239439
      3          7           0       -1.212824   -0.858357    1.185015
      4          1           0       -3.097701   -1.643925    1.717184
      5          1           0       -3.005614    0.117516    1.688092
      6          1           0       -0.938806   -1.801968    0.947081
      7          1           0       -0.882926   -0.732402    2.131014
      8          8           0       -2.924777    0.383680   -0.797765
      9          8           0       -2.648603   -1.893291   -0.914503
     10          1           0       -4.317186   -0.912048   -0.200523
     11          1           0       -3.221101   -2.209932   -1.610233
     12          6           0        2.132588   -0.709199    0.719262
     13          6           0        3.201684    0.155125    0.031055
     14          7           0        4.459089   -0.630497   -0.077543
     15          1           0        3.400992    1.053410    0.595007
     16          1           0        2.882311    0.402841   -0.971816
     17          1           0        4.909358   -0.764358    0.820705
     18          1           0        5.126923   -0.164890   -0.681883
     19          1           0        4.267704   -1.550056   -0.466123
     20          8           0        2.054989   -1.965096    0.133536
     21          1           0        1.500898   -1.834129   -0.623813
     22          8           0        0.962116    0.017995    0.718428
     23          1           0        2.401289   -0.855920    1.767922
     24          8           0       -0.556791    1.904196    1.300659
     25          1           0       -0.152515    2.728689    1.031745
     26          1           0       -0.490847    1.844290    2.252497
     27          8           0       -0.128178   -1.030794   -1.423654
     28          1           0        0.065994   -0.649039   -2.280792
     29          1           0       -0.951132   -1.540755   -1.508969
     30         29           0       -0.182983    0.415342    0.007523
     31         17           0        0.820497    1.820350   -1.369356
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532722   0.000000
     3  N    1.478394   2.472990   0.000000
     4  H    1.082158   2.131949   2.110232   0.000000
     5  H    1.080426   2.150462   2.102263   1.764086   0.000000
     6  H    2.037401   2.768032   1.010990   2.297578   2.916370
     7  H    2.036313   3.339331   1.009758   2.430506   2.329023
     8  O    2.322935   1.352006   2.899113   3.235128   2.501373
     9  O    2.379701   1.405482   2.746002   2.681353   3.308218
    10  H    2.146364   1.089101   3.399950   2.387548   2.519343
    11  H    3.187486   1.960589   3.697748   3.377469   4.042573
    12  C    4.846088   5.452193   3.380970   5.406060   5.293696
    13  C    6.078671   6.512755   4.674041   6.764752   6.424775
    14  N    7.262504   7.696586   5.815202   7.832825   7.707060
    15  H    6.391354   6.941312   5.028943   7.125160   6.566227
    16  H    6.095532   6.277678   4.797153   6.868808   6.467162
    17  H    7.608119   8.211936   6.133733   8.104956   8.011045
    18  H    8.062528   8.397046   6.645194   8.694108   8.475535
    19  H    7.192785   7.541440   5.765492   7.682762   7.766762
    20  O    5.001622   5.426604   3.606811   5.400121   5.688903
    21  H    4.685449   4.859727   3.404157   5.163677   5.427935
    22  O    3.769946   4.382399   2.390828   4.499067   4.085711
    23  H    5.123635   5.982084   3.660820   5.555395   5.494410
    24  O    3.437477   4.110401   2.841733   4.383934   3.055988
    25  H    4.340550   4.860031   3.743614   5.316361   3.922906
    26  H    3.590694   4.557330   2.994172   4.387469   3.102314
    27  O    3.669822   3.331127   2.830432   4.365645   4.391038
    28  H    4.436484   3.883391   3.700136   5.194476   5.076852
    29  H    3.299847   2.712666   2.791362   3.876399   4.146319
    30  Cu   3.023372   3.296259   2.017268   3.957158   3.298523
    31  Cl   5.069439   4.962174   4.223112   6.072907   5.185244
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.596493   0.000000
     8  O    3.430107   3.740662   0.000000
     9  O    2.529277   3.706812   2.296627   0.000000
    10  H    3.677283   4.154814   1.993593   2.063196   0.000000
    11  H    3.451835   4.652643   2.733996   0.955016   2.207530
    12  C    3.267951   3.329701   5.391911   5.189513   6.518186
    13  C    4.670436   4.677774   6.186494   6.270242   7.597756
    14  N    5.617781   5.781456   7.487907   7.267354   8.781651
    15  H    5.206821   4.888803   6.511813   6.896322   8.004135
    16  H    4.810851   5.009325   5.809728   5.988866   7.359116
    17  H    5.940844   5.938727   8.081530   7.836339   9.284064
    18  H    6.490502   6.659785   8.071198   7.968706   9.485840
    19  H    5.400773   5.826034   7.455274   6.939320   8.612662
    20  O    3.106650   3.760425   5.584097   4.819472   6.467234
    21  H    2.901879   3.805981   4.953337   4.160091   5.905888
    22  O    2.641600   2.441859   4.188139   4.399632   5.438794
    23  H    3.567214   3.306532   6.040393   5.811450   7.001131
    24  O    3.742539   2.783434   3.510372   4.868626   4.932073
    25  H    4.599160   3.704193   4.065909   5.601878   5.667269
    26  H    3.898714   2.609181   4.166713   5.353065   5.315597
    27  O    2.621490   3.646141   3.195847   2.712135   4.365540
    28  H    3.571839   4.513472   3.494366   3.283892   4.858906
    29  H    2.469933   3.729285   2.846847   1.832779   3.665737
    30  Cu   2.523985   2.513255   2.857784   3.501314   4.347055
    31  Cl   4.645666   4.655188   4.051890   5.102222   5.935314
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.028328   0.000000
    13  C    7.038429   1.537417   0.000000
    14  N    7.989310   2.460426   1.486628   0.000000
    15  H    7.704843   2.175104   1.079205   2.099390   0.000000
    16  H    6.669768   2.158347   1.081255   2.086562   1.774036
    17  H    8.608340   2.779170   2.094074   1.013662   2.372845
    18  H    8.644856   3.350451   2.077795   1.013913   2.468510
    19  H    7.604382   2.582808   2.071527   1.016469   2.941976
    20  O    5.562176   1.387938   2.412623   2.757790   3.337074
    21  H    4.838546   1.862350   2.697898   3.240067   3.665210
    22  O    5.280684   1.377976   2.346690   3.644576   2.652439
    23  H    6.697503   1.092436   2.163228   2.773283   2.453707
    24  O    5.700692   3.794814   4.335583   5.786464   4.109237
    25  H    6.386411   4.139857   4.344568   5.812189   3.952811
    26  H    6.229902   3.969072   4.628485   6.004625   4.303391
    27  O    3.315321   3.131545   3.822376   4.797423   4.568801
    28  H    3.700139   3.643453   3.977922   4.914664   4.721309
    29  H    2.368716   3.894333   4.742738   5.669924   5.486109
    30  Cu   4.328898   2.670774   3.394737   4.759186   3.687431
    31  Cl   5.712767   3.533062   3.225551   4.573269   3.332548
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.946932   0.000000
    18  H    2.333380   1.632320   0.000000
    19  H    2.447212   1.638587   1.644230   0.000000
    20  O    2.741057   3.171971   3.652729   2.329798   0.000000
    21  H    2.652064   3.853393   3.992215   2.785817   0.947495
    22  O    2.586925   4.025327   4.397719   3.845628   2.338615
    23  H    3.053200   2.682539   3.729363   2.992706   2.005346
    24  O    4.386984   6.101666   6.365233   6.191052   4.811963
    25  H    4.316711   6.153737   6.259536   6.331635   5.264169
    26  H    4.883868   6.165816   6.648814   6.446417   5.048039
    27  O    3.364894   5.521314   5.377369   4.528828   2.839714
    28  H    3.278950   5.752456   5.329531   4.664678   3.393683
    29  H    4.331441   6.354173   6.286479   5.322017   3.451760
    30  Cu   3.217964   5.290075   5.385819   4.888328   3.269692
    31  Cl   2.533466   5.309979   4.791566   4.904967   4.255850
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.349949   0.000000
    23  H    2.736420   1.984032   0.000000
    24  O    4.681106   2.490748   4.072691   0.000000
    25  H    5.127763   2.947615   4.462431   0.956840   0.000000
    26  H    5.076512   2.792817   3.986276   0.955998   1.544948
    27  O    1.984687   2.622444   4.076143   4.027375   4.490355
    28  H    2.491779   3.200513   4.678513   4.442258   4.736000
    29  H    2.623361   3.324382   4.737694   4.462869   5.032014
    30  Cu   2.879959   1.405177   3.375437   2.007141   2.530125
    31  Cl   3.791306   2.761771   4.416315   3.005483   2.745381
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.680995   0.000000
    28  H    5.203601   0.958188   0.000000
    29  H    5.081242   0.971901   1.557373   0.000000
    30  Cu   2.678913   2.035333   2.535998   2.591548   0.000000
    31  Cl   3.852014   3.005321   2.738224   3.801998   2.208351
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.798832   -0.647804    1.187992
      2          6           0       -3.340310   -0.492648   -0.237479
      3          7           0       -1.330435   -0.818051    1.166159
      4          1           0       -3.266428   -1.517672    1.630428
      5          1           0       -3.051843    0.227898    1.768035
      6          1           0       -1.122354   -1.751572    0.838527
      7          1           0       -0.994322   -0.805689    2.118255
      8          8           0       -2.948053    0.722540   -0.681745
      9          8           0       -2.830902   -1.546735   -1.015158
     10          1           0       -4.428423   -0.524103   -0.203414
     11          1           0       -3.422769   -1.755353   -1.735039
     12          6           0        2.018101   -0.858235    0.700704
     13          6           0        3.146069   -0.008896    0.092458
     14          7           0        4.345909   -0.866148   -0.096130
     15          1           0        3.406403    0.815772    0.738083
     16          1           0        2.846584    0.354484   -0.880874
     17          1           0        4.784095   -1.115631    0.783224
     18          1           0        5.045667   -0.392828   -0.656779
     19          1           0        4.091672   -1.729137   -0.569228
     20          8           0        1.854316   -2.044424   -0.001081
     21          1           0        1.312098   -1.803973   -0.739952
     22          8           0        0.901116   -0.054662    0.774401
     23          1           0        2.273985   -1.122145    1.729437
     24          8           0       -0.483825    1.868747    1.540079
     25          1           0       -0.022614    2.684941    1.348625
     26          1           0       -0.423980    1.714331    2.481624
     27          8           0       -0.255591   -0.817076   -1.452248
     28          1           0       -0.033714   -0.370112   -2.270245
     29          1           0       -1.111901   -1.258201   -1.581606
     30         29           0       -0.212210    0.486989    0.109839
     31         17           0        0.889233    1.943182   -1.132392
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8099300      0.3529341      0.3162654
 Leave Link  202 at Wed Mar 31 18:09:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1803.9260641731 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2195
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       7.24%
 GePol: Cavity surface area                          =    289.994 Ang**2
 GePol: Cavity volume                                =    309.760 Ang**3
 Leave Link  301 at Wed Mar 31 18:09:12 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.08D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   484   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 18:09:14 2021, MaxMem=  4294967296 cpu:        19.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 18:09:14 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998161   -0.039822   -0.001801    0.045669 Ang=  -6.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2926 S= 0.7420
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.26011790992    
 Leave Link  401 at Wed Mar 31 18:09:19 2021, MaxMem=  4294967296 cpu:        73.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14454075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2193.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.39D-15 for   1528     49.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2193.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.03D-11 for   1803    929.
 E= -2823.08464167781    
 DIIS: error= 1.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.08464167781     IErMin= 1 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00
 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.70D-03 MaxDP=7.71D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.70D-03    CP:  1.01D+00
 E= -2820.56888901331     Delta-E=        2.515752664494 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.04D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2823.08464167781     IErMin= 1 ErrMin= 1.06D-02
 ErrMax= 1.04D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D+01 BMatP= 1.02D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D+00 0.660D-01
 Coeff:      0.934D+00 0.660D-01
 Gap=     0.002 Goal=   None    Shift=    0.000
 Gap=     0.085 Goal=   None    Shift=    0.000
 RMSDP=1.22D-02 MaxDP=1.37D+00 DE= 2.52D+00 OVMax= 5.27D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.13D-03    CP:  1.02D+00  5.80D-01
 E= -2823.35388912608     Delta-E=       -2.785000112768 Rises=F Damp=F
 DIIS: error= 7.27D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.35388912608     IErMin= 3 ErrMin= 7.27D-03
 ErrMax= 7.27D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-01 BMatP= 1.02D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.629D-01 0.436D-01 0.894D+00
 Coeff:      0.629D-01 0.436D-01 0.894D+00
 Gap=     0.142 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.12D-03 MaxDP=8.05D-02 DE=-2.79D+00 OVMax= 1.24D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-03    CP:  1.03D+00  6.11D-01  9.26D-01
 E= -2823.38023204888     Delta-E=       -0.026342922800 Rises=F Damp=F
 DIIS: error= 5.95D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.38023204888     IErMin= 4 ErrMin= 5.95D-03
 ErrMax= 5.95D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-01 BMatP= 1.68D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-01 0.152D-01 0.512D+00 0.516D+00
 Coeff:     -0.437D-01 0.152D-01 0.512D+00 0.516D+00
 Gap=     0.159 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=5.26D-04 MaxDP=2.77D-02 DE=-2.63D-02 OVMax= 4.41D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.77D-04    CP:  1.02D+00  6.32D-01  9.61D-01  7.04D-01
 E= -2823.40227249520     Delta-E=       -0.022040446320 Rises=F Damp=F
 DIIS: error= 2.37D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.40227249520     IErMin= 5 ErrMin= 2.37D-03
 ErrMax= 2.37D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-02 BMatP= 1.19D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-01-0.633D-02 0.125D+00 0.182D+00 0.716D+00
 Coeff:     -0.169D-01-0.633D-02 0.125D+00 0.182D+00 0.716D+00
 Gap=     0.161 Goal=   None    Shift=    0.000
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=2.28D-04 MaxDP=1.65D-02 DE=-2.20D-02 OVMax= 3.70D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.99D-04    CP:  1.03D+00  6.37D-01  9.67D-01  7.75D-01  1.18D+00
 E= -2823.40799950746     Delta-E=       -0.005727012257 Rises=F Damp=F
 DIIS: error= 2.03D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.40799950746     IErMin= 6 ErrMin= 2.03D-03
 ErrMax= 2.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-03 BMatP= 1.27D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-02-0.224D-02-0.185D-01-0.172D+00-0.261D+00 0.145D+01
 Coeff:      0.562D-02-0.224D-02-0.185D-01-0.172D+00-0.261D+00 0.145D+01
 Gap=     0.169 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.95D-04 MaxDP=2.11D-02 DE=-5.73D-03 OVMax= 5.07D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  1.03D+00  6.44D-01  9.67D-01  7.89D-01  1.61D+00
                    CP:  2.02D+00
 E= -2823.41399846906     Delta-E=       -0.005998961600 Rises=F Damp=F
 DIIS: error= 1.64D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.41399846906     IErMin= 7 ErrMin= 1.64D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-03 BMatP= 4.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02 0.153D-02-0.198D-01-0.906D-01-0.140D+00 0.285D+00
 Coeff-Com:  0.962D+00
 Coeff:      0.122D-02 0.153D-02-0.198D-01-0.906D-01-0.140D+00 0.285D+00
 Coeff:      0.962D+00
 Gap=     0.172 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=9.20D-03 DE=-6.00D-03 OVMax= 3.97D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.49D-05    CP:  1.03D+00  6.47D-01  9.58D-01  8.13D-01  1.80D+00
                    CP:  2.57D+00  1.46D+00
 E= -2823.41682530207     Delta-E=       -0.002826833012 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.41682530207     IErMin= 8 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-03 BMatP= 1.66D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-03 0.129D-02 0.116D-01 0.522D-01 0.212D+00-0.903D+00
 Coeff-Com:  0.316D+00 0.131D+01
 Coeff:     -0.866D-03 0.129D-02 0.116D-01 0.522D-01 0.212D+00-0.903D+00
 Coeff:      0.316D+00 0.131D+01
 Gap=     0.176 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=1.14D-02 DE=-2.83D-03 OVMax= 5.32D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.05D-05    CP:  1.03D+00  6.51D-01  9.42D-01  8.31D-01  2.02D+00
                    CP:  3.00D+00  2.35D+00  2.27D+00
 E= -2823.41957754867     Delta-E=       -0.002752246603 Rises=F Damp=F
 DIIS: error= 9.49D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.41957754867     IErMin= 9 ErrMin= 9.49D-04
 ErrMax= 9.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-04 BMatP= 1.15D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-02-0.365D-03 0.302D-01 0.621D-01 0.214D+00-0.588D+00
 Coeff-Com: -0.174D+00 0.231D+00 0.123D+01
 Coeff:     -0.294D-02-0.365D-03 0.302D-01 0.621D-01 0.214D+00-0.588D+00
 Coeff:     -0.174D+00 0.231D+00 0.123D+01
 Gap=     0.179 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.89D-04 MaxDP=8.75D-03 DE=-2.75D-03 OVMax= 4.03D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.12D-05    CP:  1.03D+00  6.53D-01  9.29D-01  8.40D-01  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2823.42097372362     Delta-E=       -0.001396174946 Rises=F Damp=F
 DIIS: error= 6.07D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.42097372362     IErMin=10 ErrMin= 6.07D-04
 ErrMax= 6.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-04 BMatP= 5.03D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02-0.183D-03 0.120D-01-0.132D-02 0.297D-01 0.392D-01
 Coeff-Com:  0.514D-02-0.443D+00 0.133D+00 0.123D+01
 Coeff:     -0.162D-02-0.183D-03 0.120D-01-0.132D-02 0.297D-01 0.392D-01
 Coeff:      0.514D-02-0.443D+00 0.133D+00 0.123D+01
 Gap=     0.179 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=6.20D-03 DE=-1.40D-03 OVMax= 3.18D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.30D-05    CP:  1.03D+00  6.55D-01  9.22D-01  8.30D-01  2.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2823.42161290441     Delta-E=       -0.000639180790 Rises=F Damp=F
 DIIS: error= 4.06D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.42161290441     IErMin=11 ErrMin= 4.06D-04
 ErrMax= 4.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-04 BMatP= 2.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.993D-03 0.420D-03-0.284D-02-0.702D-02 0.393D-01 0.567D-01
 Coeff-Com: -0.126D-01-0.168D+00-0.359D+00 0.562D+00 0.892D+00
 Coeff:     -0.993D-03 0.420D-03-0.284D-02-0.702D-02 0.393D-01 0.567D-01
 Coeff:     -0.126D-01-0.168D+00-0.359D+00 0.562D+00 0.892D+00
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=9.75D-05 MaxDP=5.66D-03 DE=-6.39D-04 OVMax= 2.30D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  1.03D+00  6.56D-01  9.17D-01  8.28D-01  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  2.02D+00
 E= -2823.42196655052     Delta-E=       -0.000353646115 Rises=F Damp=F
 DIIS: error= 3.09D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.42196655052     IErMin=12 ErrMin= 3.09D-04
 ErrMax= 3.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.50D-05 BMatP= 1.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-02 0.143D-03-0.889D-02-0.982D-02 0.158D-01-0.217D-01
 Coeff-Com: -0.129D-01 0.153D+00-0.418D-01-0.381D+00-0.390D+00 0.170D+01
 Coeff:      0.136D-02 0.143D-03-0.889D-02-0.982D-02 0.158D-01-0.217D-01
 Coeff:     -0.129D-01 0.153D+00-0.418D-01-0.381D+00-0.390D+00 0.170D+01
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=5.08D-03 DE=-3.54D-04 OVMax= 2.62D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.10D-05    CP:  1.02D+00  6.56D-01  9.12D-01  8.24D-01  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00
 E= -2823.42227775888     Delta-E=       -0.000311208351 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.42227775888     IErMin=13 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-05 BMatP= 8.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-03 0.110D-03 0.268D-02 0.253D-02-0.220D-02-0.656D-01
 Coeff-Com:  0.751D-01 0.883D-01 0.112D+00-0.310D+00-0.463D+00-0.468D-01
 Coeff-Com:  0.161D+01
 Coeff:      0.333D-03 0.110D-03 0.268D-02 0.253D-02-0.220D-02-0.656D-01
 Coeff:      0.751D-01 0.883D-01 0.112D+00-0.310D+00-0.463D+00-0.468D-01
 Coeff:      0.161D+01
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=5.17D-03 DE=-3.11D-04 OVMax= 2.65D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.34D-05    CP:  1.02D+00  6.56D-01  9.10D-01  8.13D-01  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.94D+00  2.05D+00
 E= -2823.42251630203     Delta-E=       -0.000238543156 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.42251630203     IErMin=14 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-05 BMatP= 4.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-03 0.138D-03 0.575D-02 0.378D-02 0.130D-01-0.486D-01
 Coeff-Com:  0.483D-01-0.376D-01 0.557D-01 0.116D+00-0.652D-01-0.763D+00
 Coeff-Com:  0.699D+00 0.973D+00
 Coeff:     -0.560D-03 0.138D-03 0.575D-02 0.378D-02 0.130D-01-0.486D-01
 Coeff:      0.483D-01-0.376D-01 0.557D-01 0.116D+00-0.652D-01-0.763D+00
 Coeff:      0.699D+00 0.973D+00
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=5.36D-05 MaxDP=2.80D-03 DE=-2.39D-04 OVMax= 1.47D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  1.02D+00  6.56D-01  9.09D-01  8.07D-01  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.59D+00  1.54D+00
 E= -2823.42262147561     Delta-E=       -0.000105173582 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.42262147561     IErMin=15 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-05 BMatP= 3.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-03 0.141D-03 0.226D-02-0.443D-03 0.280D-01-0.214D-01
 Coeff-Com: -0.132D-01-0.446D-01 0.828D-02 0.227D+00-0.206D-01-0.185D+00
 Coeff-Com: -0.280D+00 0.152D+00 0.115D+01
 Coeff:     -0.464D-03 0.141D-03 0.226D-02-0.443D-03 0.280D-01-0.214D-01
 Coeff:     -0.132D-01-0.446D-01 0.828D-02 0.227D+00-0.206D-01-0.185D+00
 Coeff:     -0.280D+00 0.152D+00 0.115D+01
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=2.07D-03 DE=-1.05D-04 OVMax= 1.04D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.02D+00  6.56D-01  9.09D-01  8.04D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  1.92D+00  1.93D+00
 E= -2823.42269392237     Delta-E=       -0.000072446758 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.42269392237     IErMin=16 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-05 BMatP= 3.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.972D-04-0.642D-03-0.443D-02 0.157D-01 0.588D-02
 Coeff-Com: -0.207D-01-0.944D-02 0.323D-01 0.421D-01-0.286D+00 0.415D+00
 Coeff-Com: -0.310D-01-0.682D+00-0.189D+00 0.171D+01
 Coeff:      0.102D-03 0.972D-04-0.642D-03-0.443D-02 0.157D-01 0.588D-02
 Coeff:     -0.207D-01-0.944D-02 0.323D-01 0.421D-01-0.286D+00 0.415D+00
 Coeff:     -0.310D-01-0.682D+00-0.189D+00 0.171D+01
 Gap=     0.180 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.45D-05 MaxDP=3.01D-03 DE=-7.24D-05 OVMax= 1.49D-02

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  1.02D+00  6.56D-01  9.09D-01  7.99D-01  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  3.00D+00
                    CP:  2.57D+00
 E= -2823.42278646856     Delta-E=       -0.000092546194 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.42278646856     IErMin=17 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-05 BMatP= 2.83D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-04 0.654D-04 0.169D-02-0.297D-02 0.312D-02-0.207D-02
 Coeff-Com:  0.257D-01-0.229D-01 0.531D-01-0.489D-01-0.322D+00 0.167D+00
 Coeff-Com:  0.634D+00-0.411D+00-0.118D+01 0.261D+00 0.184D+01
 Coeff:      0.540D-04 0.654D-04 0.169D-02-0.297D-02 0.312D-02-0.207D-02
 Coeff:      0.257D-01-0.229D-01 0.531D-01-0.489D-01-0.322D+00 0.167D+00
 Coeff:      0.634D+00-0.411D+00-0.118D+01 0.261D+00 0.184D+01
 Gap=     0.181 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.49D-05 MaxDP=4.59D-03 DE=-9.25D-05 OVMax= 2.43D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.34D-05    CP:  1.02D+00  6.56D-01  9.09D-01  7.90D-01  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.42291792460     Delta-E=       -0.000131456038 Rises=F Damp=F
 DIIS: error= 9.27D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.42291792460     IErMin=18 ErrMin= 9.27D-05
 ErrMax= 9.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-05 BMatP= 2.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-03 0.430D-04 0.313D-02 0.259D-03 0.155D-01-0.388D-01
 Coeff-Com:  0.446D-01-0.178D-01 0.218D-01 0.864D-02-0.729D-01-0.193D+00
 Coeff-Com:  0.419D+00 0.102D+00 0.117D+00-0.101D+01-0.397D+00 0.200D+01
 Coeff:     -0.240D-03 0.430D-04 0.313D-02 0.259D-03 0.155D-01-0.388D-01
 Coeff:      0.446D-01-0.178D-01 0.218D-01 0.864D-02-0.729D-01-0.193D+00
 Coeff:      0.419D+00 0.102D+00 0.117D+00-0.101D+01-0.397D+00 0.200D+01
 Gap=     0.181 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=5.19D-03 DE=-1.31D-04 OVMax= 2.93D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  1.02D+00  6.56D-01  9.08D-01  7.76D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00
 E= -2823.42305669915     Delta-E=       -0.000138774551 Rises=F Damp=F
 DIIS: error= 7.79D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.42305669915     IErMin=19 ErrMin= 7.79D-05
 ErrMax= 7.79D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-05 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.440D-04 0.827D-03-0.214D-02 0.181D-01-0.239D-01
 Coeff-Com:  0.257D-01-0.162D-01-0.327D-01 0.857D-01 0.983D-01-0.140D+00
 Coeff-Com: -0.156D+00 0.357D-01 0.114D+01-0.203D+00-0.218D+01 0.949D+00
 Coeff-Com:  0.141D+01
 Coeff:     -0.123D-03 0.440D-04 0.827D-03-0.214D-02 0.181D-01-0.239D-01
 Coeff:      0.257D-01-0.162D-01-0.327D-01 0.857D-01 0.983D-01-0.140D+00
 Coeff:     -0.156D+00 0.357D-01 0.114D+01-0.203D+00-0.218D+01 0.949D+00
 Coeff:      0.141D+01
 Gap=     0.181 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=9.65D-05 MaxDP=5.00D-03 DE=-1.39D-04 OVMax= 2.67D-02

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.39D-05    CP:  1.02D+00  6.56D-01  9.07D-01  7.60D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2823.42316451172     Delta-E=       -0.000107812563 Rises=F Damp=F
 DIIS: error= 6.88D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42316451172     IErMin=20 ErrMin= 6.88D-05
 ErrMax= 6.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-06 BMatP= 1.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-04 0.161D-04-0.519D-03-0.217D-02 0.447D-02 0.133D-01
 Coeff-Com: -0.224D-02-0.127D-01 0.230D-02 0.177D-01-0.762D-01 0.111D+00
 Coeff-Com: -0.390D-01-0.327D+00-0.116D-01 0.120D+01-0.320D+00-0.162D+01
 Coeff-Com:  0.293D+00 0.178D+01
 Coeff:      0.426D-04 0.161D-04-0.519D-03-0.217D-02 0.447D-02 0.133D-01
 Coeff:     -0.224D-02-0.127D-01 0.230D-02 0.177D-01-0.762D-01 0.111D+00
 Coeff:     -0.390D-01-0.327D+00-0.116D-01 0.120D+01-0.320D+00-0.162D+01
 Coeff:      0.293D+00 0.178D+01
 Gap=     0.183 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=6.56D-03 DE=-1.08D-04 OVMax= 3.44D-02

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.42327041688     Delta-E=       -0.000105905160 Rises=F Damp=F
 DIIS: error= 5.76D-05 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42327041688     IErMin=20 ErrMin= 5.76D-05
 ErrMax= 5.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.67D-06 BMatP= 9.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-04 0.121D-03-0.340D-03-0.359D-02 0.130D-01 0.591D-02
 Coeff-Com: -0.120D-01 0.781D-02-0.201D-01-0.125D+00 0.144D+00 0.222D+00
 Coeff-Com: -0.328D+00-0.764D+00 0.568D+00 0.118D+01-0.442D+00-0.106D+01
 Coeff-Com: -0.735D-01 0.169D+01
 Coeff:      0.241D-04 0.121D-03-0.340D-03-0.359D-02 0.130D-01 0.591D-02
 Coeff:     -0.120D-01 0.781D-02-0.201D-01-0.125D+00 0.144D+00 0.222D+00
 Coeff:     -0.328D+00-0.764D+00 0.568D+00 0.118D+01-0.442D+00-0.106D+01
 Coeff:     -0.735D-01 0.169D+01
 Gap=     0.183 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=7.45D-05 MaxDP=4.16D-03 DE=-1.06D-04 OVMax= 1.86D-02

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.45D-05    CP:  1.00D+00
 E= -2823.42331483849     Delta-E=       -0.000044421611 Rises=F Damp=F
 DIIS: error= 4.28D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42331483849     IErMin=20 ErrMin= 4.28D-05
 ErrMax= 4.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-06 BMatP= 4.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-03-0.655D-04 0.257D-02-0.110D-01 0.510D-02-0.674D-02
 Coeff-Com:  0.183D-01 0.112D-01-0.800D-01-0.171D-02 0.175D+00 0.155D-01
 Coeff-Com: -0.235D+00-0.411D+00 0.453D+00 0.704D+00-0.505D+00-0.939D+00
 Coeff-Com:  0.567D+00 0.124D+01
 Coeff:      0.870D-03-0.655D-04 0.257D-02-0.110D-01 0.510D-02-0.674D-02
 Coeff:      0.183D-01 0.112D-01-0.800D-01-0.171D-02 0.175D+00 0.155D-01
 Coeff:     -0.235D+00-0.411D+00 0.453D+00 0.704D+00-0.505D+00-0.939D+00
 Coeff:      0.567D+00 0.124D+01
 Gap=     0.184 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.96D-05 MaxDP=3.47D-03 DE=-4.44D-05 OVMax= 1.85D-02

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.34D-06    CP:  1.00D+00  1.93D+00
 E= -2823.42334237122     Delta-E=       -0.000027532735 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42334237122     IErMin=20 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-06 BMatP= 3.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.726D-03-0.291D-03-0.131D-04 0.188D-01-0.399D-03-0.495D-01
 Coeff-Com:  0.453D-02 0.142D+00-0.696D-01-0.152D+00 0.429D-01 0.511D+00
 Coeff-Com: -0.176D+00-0.814D+00 0.653D+00 0.405D+00-0.341D+00-0.590D+00
 Coeff-Com:  0.337D-01 0.138D+01
 Coeff:     -0.726D-03-0.291D-03-0.131D-04 0.188D-01-0.399D-03-0.495D-01
 Coeff:      0.453D-02 0.142D+00-0.696D-01-0.152D+00 0.429D-01 0.511D+00
 Coeff:     -0.176D+00-0.814D+00 0.653D+00 0.405D+00-0.341D+00-0.590D+00
 Coeff:      0.337D-01 0.138D+01
 Gap=     0.184 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=5.31D-04 DE=-2.75D-05 OVMax= 1.91D-03

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00  1.91D+00  4.02D-01
 E= -2823.42334553209     Delta-E=       -0.000003160863 Rises=F Damp=F
 DIIS: error= 3.73D-05 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42334553209     IErMin=19 ErrMin= 3.72D-05
 ErrMax= 3.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-06 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.886D-03 0.432D-02 0.282D-02-0.740D-02-0.692D-02
 Coeff-Com:  0.562D-01-0.402D-01-0.978D-01 0.591D-02 0.342D+00 0.136D+00
 Coeff-Com: -0.644D+00-0.121D+00 0.431D+00 0.432D+00-0.549D+00-0.985D+00
 Coeff-Com:  0.116D+01 0.883D+00
 Coeff:      0.113D-02-0.886D-03 0.432D-02 0.282D-02-0.740D-02-0.692D-02
 Coeff:      0.562D-01-0.402D-01-0.978D-01 0.591D-02 0.342D+00 0.136D+00
 Coeff:     -0.644D+00-0.121D+00 0.431D+00 0.432D+00-0.549D+00-0.985D+00
 Coeff:      0.116D+01 0.883D+00
 Gap=     0.185 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.52D-05 MaxDP=2.07D-03 DE=-3.16D-06 OVMax= 1.21D-02

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.06D-06    CP:  1.00D+00  2.51D+00  1.28D+00  1.22D+00
 E= -2823.42335675217     Delta-E=       -0.000011220080 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42335675217     IErMin=20 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.85D-07 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-02 0.143D-02-0.419D-02-0.706D-02 0.847D-02 0.378D-01
 Coeff-Com:  0.894D-03-0.697D-01-0.799D-01 0.144D+00 0.239D+00-0.281D+00
 Coeff-Com: -0.160D+00 0.105D+00 0.331D+00-0.885D-01-0.634D+00 0.217D+00
 Coeff-Com:  0.279D+00 0.958D+00
 Coeff:      0.350D-02 0.143D-02-0.419D-02-0.706D-02 0.847D-02 0.378D-01
 Coeff:      0.894D-03-0.697D-01-0.799D-01 0.144D+00 0.239D+00-0.281D+00
 Coeff:     -0.160D+00 0.105D+00 0.331D+00-0.885D-01-0.634D+00 0.217D+00
 Coeff:      0.279D+00 0.958D+00
 Gap=     0.185 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=9.32D-06 MaxDP=6.06D-04 DE=-1.12D-05 OVMax= 1.98D-03

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  1.00D+00  2.45D+00  8.51D-01  1.83D+00  1.38D+00
 E= -2823.42335806481     Delta-E=       -0.000001312647 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42335806481     IErMin=20 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-06 BMatP= 6.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-03 0.744D-05-0.317D-02 0.117D-02 0.611D-02 0.765D-02
 Coeff-Com: -0.150D-01-0.360D-01 0.456D-01 0.742D-01-0.727D-01-0.251D-01
 Coeff-Com: -0.627D-01 0.411D-01 0.139D+00-0.725D-01-0.117D+00-0.442D+00
 Coeff-Com:  0.404D+00 0.113D+01
 Coeff:      0.819D-03 0.744D-05-0.317D-02 0.117D-02 0.611D-02 0.765D-02
 Coeff:     -0.150D-01-0.360D-01 0.456D-01 0.742D-01-0.727D-01-0.251D-01
 Coeff:     -0.627D-01 0.411D-01 0.139D+00-0.725D-01-0.117D+00-0.442D+00
 Coeff:      0.404D+00 0.113D+01
 Gap=     0.185 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=1.15D-03 DE=-1.31D-06 OVMax= 6.01D-03

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.04D-06    CP:  1.00D+00  2.77D+00  1.19D+00  2.12D+00  2.23D+00
                    CP:  1.90D+00
 E= -2823.42336200609     Delta-E=       -0.000003941280 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336200609     IErMin=20 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.36D-07 BMatP= 6.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-02-0.883D-02-0.971D-02 0.301D-01 0.355D-02-0.642D-01
 Coeff-Com:  0.272D-01 0.158D+00-0.821D-01-0.231D+00 0.166D+00 0.834D-01
 Coeff-Com: -0.117D+00-0.334D-02 0.291D+00-0.117D+00-0.138D+00-0.891D+00
 Coeff-Com:  0.185D+00 0.171D+01
 Coeff:      0.570D-02-0.883D-02-0.971D-02 0.301D-01 0.355D-02-0.642D-01
 Coeff:      0.272D-01 0.158D+00-0.821D-01-0.231D+00 0.166D+00 0.834D-01
 Coeff:     -0.117D+00-0.334D-02 0.291D+00-0.117D+00-0.138D+00-0.891D+00
 Coeff:      0.185D+00 0.171D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=4.33D-04 DE=-3.94D-06 OVMax= 2.44D-03

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.00D+00  2.84D+00  1.03D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00
 E= -2823.42336457322     Delta-E=       -0.000002567122 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336457322     IErMin=20 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-07 BMatP= 5.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-03 0.253D-02 0.241D-01-0.216D-01-0.321D-01 0.234D-01
 Coeff-Com:  0.106D+00-0.123D-01-0.229D+00-0.809D-02 0.181D+00 0.150D+00
 Coeff-Com: -0.277D+00-0.273D-01 0.153D+00 0.882D+00-0.101D+01-0.128D+01
 Coeff-Com:  0.407D+00 0.197D+01
 Coeff:     -0.628D-03 0.253D-02 0.241D-01-0.216D-01-0.321D-01 0.234D-01
 Coeff:      0.106D+00-0.123D-01-0.229D+00-0.809D-02 0.181D+00 0.150D+00
 Coeff:     -0.277D+00-0.273D-01 0.153D+00 0.882D+00-0.101D+01-0.128D+01
 Coeff:      0.407D+00 0.197D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=6.03D-04 DE=-2.57D-06 OVMax= 3.73D-03

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.23D-06    CP:  1.00D+00  2.91D+00  6.37D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.42336733827     Delta-E=       -0.000002765055 Rises=F Damp=F
 DIIS: error= 9.53D-06 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336733827     IErMin=20 ErrMin= 9.53D-06
 ErrMax= 9.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-07 BMatP= 3.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-03-0.156D-02 0.216D-02 0.114D-02-0.124D-01 0.142D-01
 Coeff-Com:  0.553D-01-0.730D-01-0.713D-01 0.621D-01 0.108D+00-0.165D+00
 Coeff-Com: -0.117D+00 0.130D+00 0.411D+00-0.912D-01-0.293D+00-0.621D+00
 Coeff-Com:  0.441D+00 0.122D+01
 Coeff:     -0.835D-03-0.156D-02 0.216D-02 0.114D-02-0.124D-01 0.142D-01
 Coeff:      0.553D-01-0.730D-01-0.713D-01 0.621D-01 0.108D+00-0.165D+00
 Coeff:     -0.117D+00 0.130D+00 0.411D+00-0.912D-01-0.293D+00-0.621D+00
 Coeff:      0.441D+00 0.122D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=6.30D-04 DE=-2.77D-06 OVMax= 2.46D-03

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  1.00D+00  3.00D+00  5.22D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2823.42336843026     Delta-E=       -0.000001091985 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336843026     IErMin=19 ErrMin= 9.53D-06
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-07 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-02 0.501D-02 0.636D-02-0.129D-01-0.175D-01 0.414D-01
 Coeff-Com:  0.227D-01-0.705D-01-0.112D-01 0.606D-01-0.184D-02-0.110D+00
 Coeff-Com: -0.315D-01-0.201D-01 0.351D+00 0.582D+00-0.727D+00-0.629D+00
 Coeff-Com:  0.488D+00 0.108D+01
 Coeff:     -0.536D-02 0.501D-02 0.636D-02-0.129D-01-0.175D-01 0.414D-01
 Coeff:      0.227D-01-0.705D-01-0.112D-01 0.606D-01-0.184D-02-0.110D+00
 Coeff:     -0.315D-01-0.201D-01 0.351D+00 0.582D+00-0.727D+00-0.629D+00
 Coeff:      0.488D+00 0.108D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.56D-06 MaxDP=3.10D-04 DE=-1.09D-06 OVMax= 1.27D-03

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.00D+00  3.00D+00  2.96D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.00D+00
 E= -2823.42336896363     Delta-E=       -0.000000533370 Rises=F Damp=F
 DIIS: error= 6.28D-06 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336896363     IErMin=20 ErrMin= 6.28D-06
 ErrMax= 6.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.65D-08 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02-0.763D-02 0.326D-02 0.113D-01-0.806D-02 0.315D-02
 Coeff-Com:  0.171D-02-0.235D-01-0.238D-01 0.827D-01 0.415D-01-0.108D+00
 Coeff-Com: -0.197D+00 0.571D-01 0.402D+00 0.909D-01-0.339D+00-0.434D+00
 Coeff-Com: -0.511D-01 0.150D+01
 Coeff:      0.194D-02-0.763D-02 0.326D-02 0.113D-01-0.806D-02 0.315D-02
 Coeff:      0.171D-02-0.235D-01-0.238D-01 0.827D-01 0.415D-01-0.108D+00
 Coeff:     -0.197D+00 0.571D-01 0.402D+00 0.909D-01-0.339D+00-0.434D+00
 Coeff:     -0.511D-01 0.150D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=2.09D-04 DE=-5.33D-07 OVMax= 1.22D-03

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  9.99D-01  3.00D+00  2.12D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.84D+00
                    CP:  9.51D-01
 E= -2823.42336934532     Delta-E=       -0.000000381692 Rises=F Damp=F
 DIIS: error= 5.06D-06 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336934532     IErMin=20 ErrMin= 5.06D-06
 ErrMax= 5.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-08 BMatP= 8.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-03-0.533D-02 0.204D-01 0.170D-01-0.632D-01 0.139D-01
 Coeff-Com:  0.284D-01 0.101D-01-0.325D-01 0.359D-01 0.391D-01 0.147D+00
 Coeff-Com: -0.313D+00-0.523D+00 0.426D+00 0.675D+00-0.221D+00-0.118D+01
 Coeff-Com: -0.350D+00 0.228D+01
 Coeff:     -0.852D-03-0.533D-02 0.204D-01 0.170D-01-0.632D-01 0.139D-01
 Coeff:      0.284D-01 0.101D-01-0.325D-01 0.359D-01 0.391D-01 0.147D+00
 Coeff:     -0.313D+00-0.523D+00 0.426D+00 0.675D+00-0.221D+00-0.118D+01
 Coeff:     -0.350D+00 0.228D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=2.95D-04 DE=-3.82D-07 OVMax= 1.78D-03

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  9.99D-01  3.00D+00  9.20D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.57D+00  2.50D+00
 E= -2823.42336976170     Delta-E=       -0.000000416378 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336976170     IErMin=20 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-08 BMatP= 5.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.665D-02 0.396D-01-0.407D-01-0.194D-01 0.265D-01
 Coeff-Com:  0.388D-01-0.705D-01-0.326D-01 0.111D+00 0.154D+00-0.151D+00
 Coeff-Com: -0.371D+00 0.726D-01 0.360D+00 0.316D+00-0.428D+00-0.121D+01
 Coeff-Com:  0.834D+00 0.137D+01
 Coeff:     -0.107D-01 0.665D-02 0.396D-01-0.407D-01-0.194D-01 0.265D-01
 Coeff:      0.388D-01-0.705D-01-0.326D-01 0.111D+00 0.154D+00-0.151D+00
 Coeff:     -0.371D+00 0.726D-01 0.360D+00 0.316D+00-0.428D+00-0.121D+01
 Coeff:      0.834D+00 0.137D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=2.63D-04 DE=-4.16D-07 OVMax= 1.54D-03

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.79D-06    CP:  9.99D-01  3.00D+00  6.51D-03  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  3.00D+00  2.62D+00
 E= -2823.42336995834     Delta-E=       -0.000000196641 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42336995834     IErMin=20 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.41D-09 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.864D-02 0.226D-01-0.235D-01-0.522D-02 0.151D-01
 Coeff-Com: -0.904D-02-0.219D-01 0.266D-01-0.459D-01 0.595D-01 0.183D+00
 Coeff-Com: -0.132D+00-0.289D+00 0.259D+00 0.414D+00-0.305D+00-0.745D+00
 Coeff-Com:  0.502D+00 0.110D+01
 Coeff:     -0.116D-01 0.864D-02 0.226D-01-0.235D-01-0.522D-02 0.151D-01
 Coeff:     -0.904D-02-0.219D-01 0.266D-01-0.459D-01 0.595D-01 0.183D+00
 Coeff:     -0.132D+00-0.289D+00 0.259D+00 0.414D+00-0.305D+00-0.745D+00
 Coeff:      0.502D+00 0.110D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.83D-06 MaxDP=1.41D-04 DE=-1.97D-07 OVMax= 7.84D-04

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.99D-01  3.00D+00 -4.54D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2823.42337000259     Delta-E=       -0.000000044258 Rises=F Damp=F
 DIIS: error= 9.16D-07 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337000259     IErMin=20 ErrMin= 9.16D-07
 ErrMax= 9.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 5.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-02 0.408D-02-0.655D-02 0.873D-03 0.522D-02 0.238D-02
 Coeff-Com: -0.148D-01-0.474D-02-0.210D-01 0.487D-01 0.102D+00-0.755D-01
 Coeff-Com: -0.117D+00 0.401D-01 0.133D+00 0.142D+00-0.276D+00-0.156D+00
 Coeff-Com:  0.135D+00 0.106D+01
 Coeff:     -0.184D-02 0.408D-02-0.655D-02 0.873D-03 0.522D-02 0.238D-02
 Coeff:     -0.148D-01-0.474D-02-0.210D-01 0.487D-01 0.102D+00-0.755D-01
 Coeff:     -0.117D+00 0.401D-01 0.133D+00 0.142D+00-0.276D+00-0.156D+00
 Coeff:      0.135D+00 0.106D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=7.06D-07 MaxDP=3.37D-05 DE=-4.43D-08 OVMax= 1.72D-04

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.99D-01  3.00D+00 -4.74D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  2.03D+00  1.40D+00
 E= -2823.42337000718     Delta-E=       -0.000000004587 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337000718     IErMin=19 ErrMin= 9.16D-07
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-09 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-02-0.140D-02-0.174D-02-0.407D-02 0.456D-02 0.525D-02
 Coeff-Com: -0.115D-01-0.253D-02 0.630D-02 0.253D-01-0.227D-01 0.938D-02
 Coeff-Com: -0.236D-01-0.640D-01 0.109D+00 0.822D-01-0.139D+00-0.223D+00
 Coeff-Com:  0.230D+00 0.102D+01
 Coeff:      0.216D-02-0.140D-02-0.174D-02-0.407D-02 0.456D-02 0.525D-02
 Coeff:     -0.115D-01-0.253D-02 0.630D-02 0.253D-01-0.227D-01 0.938D-02
 Coeff:     -0.236D-01-0.640D-01 0.109D+00 0.822D-01-0.139D+00-0.223D+00
 Coeff:      0.230D+00 0.102D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=2.60D-05 DE=-4.59D-09 OVMax= 9.22D-05

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  9.99D-01  3.00D+00 -7.00D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.09D+00  1.66D+00
                    CP:  9.44D-01
 E= -2823.42337000985     Delta-E=       -0.000000002666 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337000985     IErMin=20 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-03 0.145D-02-0.445D-03-0.321D-02 0.240D-02 0.366D-02
 Coeff-Com:  0.134D-01-0.180D-01-0.358D-01 0.777D-02 0.618D-01 0.926D-03
 Coeff-Com: -0.101D+00-0.460D-01 0.162D+00 0.428D-01-0.150D+00-0.381D+00
 Coeff-Com:  0.222D+00 0.122D+01
 Coeff:     -0.685D-03 0.145D-02-0.445D-03-0.321D-02 0.240D-02 0.366D-02
 Coeff:      0.134D-01-0.180D-01-0.358D-01 0.777D-02 0.618D-01 0.926D-03
 Coeff:     -0.101D+00-0.460D-01 0.162D+00 0.428D-01-0.150D+00-0.381D+00
 Coeff:      0.222D+00 0.122D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=1.32D-05 DE=-2.67D-09 OVMax= 6.17D-05

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  6.65D-08    CP:  9.99D-01  3.00D+00 -7.84D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  2.19D+00  1.81D+00
                    CP:  1.42D+00  1.47D+00
 E= -2823.42337001096     Delta-E=       -0.000000001114 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001096     IErMin=20 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 3.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-03 0.111D-02-0.330D-02-0.531D-03 0.824D-02 0.310D-02
 Coeff-Com: -0.119D-01-0.169D-01 0.101D-01 0.940D-02 0.251D-01-0.527D-02
 Coeff-Com: -0.768D-01 0.224D-02 0.106D+00 0.748D-01-0.283D+00-0.423D+00
 Coeff-Com:  0.411D+00 0.117D+01
 Coeff:      0.364D-03 0.111D-02-0.330D-02-0.531D-03 0.824D-02 0.310D-02
 Coeff:     -0.119D-01-0.169D-01 0.101D-01 0.940D-02 0.251D-01-0.527D-02
 Coeff:     -0.768D-01 0.224D-02 0.106D+00 0.748D-01-0.283D+00-0.423D+00
 Coeff:      0.411D+00 0.117D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 5.49D-05

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  3.05D-08    CP:  9.99D-01  3.00D+00 -8.78D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  2.26D+00  1.94D+00
                    CP:  1.68D+00  1.92D+00  1.90D+00
 E= -2823.42337001147     Delta-E=       -0.000000000513 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001147     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-03-0.309D-03-0.183D-02 0.232D-02-0.487D-02 0.406D-02
 Coeff-Com:  0.102D-01-0.209D-02-0.233D-01 0.113D-01 0.378D-01-0.357D-02
 Coeff-Com: -0.645D-01 0.152D-01 0.751D-01 0.564D-01-0.207D+00-0.282D+00
 Coeff-Com:  0.334D+00 0.104D+01
 Coeff:      0.457D-03-0.309D-03-0.183D-02 0.232D-02-0.487D-02 0.406D-02
 Coeff:      0.102D-01-0.209D-02-0.233D-01 0.113D-01 0.378D-01-0.357D-02
 Coeff:     -0.645D-01 0.152D-01 0.751D-01 0.564D-01-0.207D+00-0.282D+00
 Coeff:      0.334D+00 0.104D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=7.26D-06 DE=-5.13D-10 OVMax= 3.11D-05

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  9.99D-01  3.00D+00 -8.97D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  2.31D+00  1.99D+00
                    CP:  1.90D+00  1.96D+00  2.54D+00  1.75D+00
 E= -2823.42337001172     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001172     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-11 BMatP= 4.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-03-0.550D-03-0.923D-03-0.635D-03 0.324D-02 0.345D-02
 Coeff-Com: -0.305D-02-0.336D-02-0.331D-02 0.526D-02 0.117D-01-0.719D-02
 Coeff-Com: -0.169D-01-0.376D-02 0.742D-01 0.741D-01-0.173D+00-0.299D+00
 Coeff-Com:  0.165D+00 0.117D+01
 Coeff:      0.511D-03-0.550D-03-0.923D-03-0.635D-03 0.324D-02 0.345D-02
 Coeff:     -0.305D-02-0.336D-02-0.331D-02 0.526D-02 0.117D-01-0.719D-02
 Coeff:     -0.169D-01-0.376D-02 0.742D-01 0.741D-01-0.173D+00-0.299D+00
 Coeff:      0.165D+00 0.117D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.36D-08 MaxDP=1.84D-06 DE=-2.49D-10 OVMax= 7.72D-06

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.42337001173     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 8.64D-08 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001173     IErMin=20 ErrMin= 8.64D-08
 ErrMax= 8.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.779D-03-0.128D-02 0.253D-02-0.228D-02-0.574D-02 0.314D-02
 Coeff-Com:  0.110D-01-0.929D-02-0.175D-01 0.982D-02 0.301D-01-0.182D-01
 Coeff-Com: -0.390D-01 0.795D-02 0.122D+00 0.564D-01-0.265D+00-0.331D+00
 Coeff-Com:  0.439D+00 0.101D+01
 Coeff:      0.779D-03-0.128D-02 0.253D-02-0.228D-02-0.574D-02 0.314D-02
 Coeff:      0.110D-01-0.929D-02-0.175D-01 0.982D-02 0.301D-01-0.182D-01
 Coeff:     -0.390D-01 0.795D-02 0.122D+00 0.564D-01-0.265D+00-0.331D+00
 Coeff:      0.439D+00 0.101D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.83D-08 MaxDP=1.55D-06 DE=-4.55D-12 OVMax= 7.62D-06

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  3.83D-08    CP:  1.00D+00
 E= -2823.42337001174     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 7.90D-08 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001174     IErMin=20 ErrMin= 7.90D-08
 ErrMax= 7.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.71D-12 BMatP= 8.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-03 0.592D-03-0.155D-02-0.303D-02 0.371D-02 0.192D-02
 Coeff-Com: -0.119D-02-0.232D-02-0.486D-02 0.639D-02 0.572D-02-0.878D-03
 Coeff-Com: -0.316D-01-0.213D-01 0.819D-01 0.697D-01-0.107D+00-0.321D+00
 Coeff-Com: -0.391D-02 0.133D+01
 Coeff:      0.468D-03 0.592D-03-0.155D-02-0.303D-02 0.371D-02 0.192D-02
 Coeff:     -0.119D-02-0.232D-02-0.486D-02 0.639D-02 0.572D-02-0.878D-03
 Coeff:     -0.316D-01-0.213D-01 0.819D-01 0.697D-01-0.107D+00-0.321D+00
 Coeff:     -0.391D-02 0.133D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=1.77D-06 DE=-1.09D-11 OVMax= 5.70D-06

 Cycle  43  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.13D+00
 E= -2823.42337001179     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 7.26D-08 at cycle  43 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001179     IErMin=20 ErrMin= 7.26D-08
 ErrMax= 7.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-12 BMatP= 5.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.761D-03 0.959D-03 0.109D-02-0.581D-03-0.215D-02 0.745D-03
 Coeff-Com:  0.480D-02-0.105D-02-0.766D-02 0.226D-02 0.104D-01 0.223D-02
 Coeff-Com: -0.263D-01-0.239D-01 0.512D-01 0.907D-01-0.797D-01-0.236D+00
 Coeff-Com: -0.155D+00 0.137D+01
 Coeff:     -0.761D-03 0.959D-03 0.109D-02-0.581D-03-0.215D-02 0.745D-03
 Coeff:      0.480D-02-0.105D-02-0.766D-02 0.226D-02 0.104D-01 0.223D-02
 Coeff:     -0.263D-01-0.239D-01 0.512D-01 0.907D-01-0.797D-01-0.236D+00
 Coeff:     -0.155D+00 0.137D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=1.23D-06 DE=-4.64D-11 OVMax= 5.21D-06

 Cycle  44  Pass 1  IDiag  1:
 RMSU=  7.89D-09    CP:  1.00D+00  1.42D+00  1.71D+00
 E= -2823.42337001174     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.80D-08 at cycle  44 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.42337001179     IErMin=20 ErrMin= 6.80D-08
 ErrMax= 6.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-12 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-03 0.302D-03-0.104D-02-0.106D-03-0.291D-06 0.119D-02
 Coeff-Com:  0.113D-02-0.374D-02-0.573D-03 0.448D-02 0.106D-01-0.550D-02
 Coeff-Com: -0.401D-01-0.148D-02 0.845D-01 0.908D-01-0.832D-01-0.585D+00
 Coeff-Com:  0.249D+00 0.128D+01
 Coeff:      0.420D-03 0.302D-03-0.104D-02-0.106D-03-0.291D-06 0.119D-02
 Coeff:      0.113D-02-0.374D-02-0.573D-03 0.448D-02 0.106D-01-0.550D-02
 Coeff:     -0.401D-01-0.148D-02 0.845D-01 0.908D-01-0.832D-01-0.585D+00
 Coeff:      0.249D+00 0.128D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.26D-06 DE= 4.27D-11 OVMax= 5.50D-06

 Cycle  45  Pass 1  IDiag  1:
 RMSU=  8.03D-09    CP:  1.00D+00  1.57D+00  2.08D+00  1.39D+00
 E= -2823.42337001178     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 6.18D-08 at cycle  45 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2823.42337001179     IErMin=20 ErrMin= 6.18D-08
 ErrMax= 6.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-12 BMatP= 2.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.789D-03 0.465D-03 0.319D-03-0.174D-02 0.207D-02
 Coeff-Com:  0.105D-02-0.243D-02-0.234D-02 0.593D-02 0.112D-01-0.859D-02
 Coeff-Com: -0.312D-01-0.746D-02 0.925D-01 0.147D+00-0.148D+00-0.117D+01
 Coeff-Com:  0.433D+00 0.168D+01
 Coeff:      0.295D-03-0.789D-03 0.465D-03 0.319D-03-0.174D-02 0.207D-02
 Coeff:      0.105D-02-0.243D-02-0.234D-02 0.593D-02 0.112D-01-0.859D-02
 Coeff:     -0.312D-01-0.746D-02 0.925D-01 0.147D+00-0.148D+00-0.117D+01
 Coeff:      0.433D+00 0.168D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=2.19D-06 DE=-3.64D-11 OVMax= 9.66D-06

 Cycle  46  Pass 1  IDiag  1:
 RMSU=  4.70D-09    CP:  1.00D+00  1.83D+00  2.85D+00  2.46D+00  2.35D+00
 E= -2823.42337001180     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 5.22D-08 at cycle  46 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001180     IErMin=20 ErrMin= 5.22D-08
 ErrMax= 5.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-12 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-03 0.147D-02 0.464D-03-0.440D-02 0.433D-03 0.795D-02
 Coeff-Com: -0.212D-02-0.108D-01-0.874D-02 0.331D-01 0.442D-01-0.600D-01
 Coeff-Com: -0.131D+00 0.819D-02 0.267D+00 0.424D+00-0.805D+00-0.911D+00
 Coeff-Com:  0.641D+00 0.151D+01
 Coeff:     -0.689D-03 0.147D-02 0.464D-03-0.440D-02 0.433D-03 0.795D-02
 Coeff:     -0.212D-02-0.108D-01-0.874D-02 0.331D-01 0.442D-01-0.600D-01
 Coeff:     -0.131D+00 0.819D-02 0.267D+00 0.424D+00-0.805D+00-0.911D+00
 Coeff:      0.641D+00 0.151D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.70D-08 MaxDP=2.25D-06 DE=-1.82D-11 OVMax= 9.95D-06

 Cycle  47  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  1.73D+00  3.00D+00  2.57D+00  3.00D+00
                    CP:  2.92D+00
 E= -2823.42337001179     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 4.00D-08 at cycle  47 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.42337001180     IErMin=20 ErrMin= 4.00D-08
 ErrMax= 4.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-03 0.754D-03 0.136D-02-0.737D-03-0.175D-02-0.464D-03
 Coeff-Com:  0.166D-02 0.591D-02-0.477D-02-0.158D-01 0.164D-01 0.455D-01
 Coeff-Com: -0.695D-01-0.125D+00 0.838D-01 0.853D+00-0.567D+00-0.124D+01
 Coeff-Com:  0.357D+00 0.166D+01
 Coeff:     -0.439D-03 0.754D-03 0.136D-02-0.737D-03-0.175D-02-0.464D-03
 Coeff:      0.166D-02 0.591D-02-0.477D-02-0.158D-01 0.164D-01 0.455D-01
 Coeff:     -0.695D-01-0.125D+00 0.838D-01 0.853D+00-0.567D+00-0.124D+01
 Coeff:      0.357D+00 0.166D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=2.91D-06 DE= 1.00D-11 OVMax= 1.28D-05

 Cycle  48  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.74D+00  3.00D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00
 E= -2823.42337001184     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  48 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001184     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-13 BMatP= 8.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.770D-03-0.770D-03-0.176D-02 0.125D-02 0.309D-02
 Coeff-Com:  0.284D-02-0.119D-01-0.187D-01 0.207D-01 0.676D-01 0.394D-02
 Coeff-Com: -0.165D+00-0.225D+00 0.601D+00 0.378D+00-0.589D+00-0.715D+00
 Coeff-Com:  0.241D+00 0.141D+01
 Coeff:     -0.230D-03 0.770D-03-0.770D-03-0.176D-02 0.125D-02 0.309D-02
 Coeff:      0.284D-02-0.119D-01-0.187D-01 0.207D-01 0.676D-01 0.394D-02
 Coeff:     -0.165D+00-0.225D+00 0.601D+00 0.378D+00-0.589D+00-0.715D+00
 Coeff:      0.241D+00 0.141D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=1.99D-06 DE=-5.37D-11 OVMax= 8.91D-06

 Cycle  49  Pass 1  IDiag  1:
 RMSU=  8.44D-09    CP:  1.00D+00  1.82D+00  3.00D+00  2.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00
 E= -2823.42337001178     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  49 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.42337001184     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-13 BMatP= 4.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03 0.139D-03-0.128D-02 0.548D-03 0.195D-02 0.131D-02
 Coeff-Com: -0.666D-02-0.520D-02 0.152D-02 0.213D-01 0.227D-01-0.470D-01
 Coeff-Com: -0.107D+00-0.391D-01 0.425D+00 0.247D+00-0.507D+00-0.659D+00
 Coeff-Com:  0.452D+00 0.120D+01
 Coeff:      0.199D-03 0.139D-03-0.128D-02 0.548D-03 0.195D-02 0.131D-02
 Coeff:     -0.666D-02-0.520D-02 0.152D-02 0.213D-01 0.227D-01-0.470D-01
 Coeff:     -0.107D+00-0.391D-01 0.425D+00 0.247D+00-0.507D+00-0.659D+00
 Coeff:      0.452D+00 0.120D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.19D-06 DE= 5.82D-11 OVMax= 5.32D-06

 Cycle  50  Pass 1  IDiag  1:
 RMSU=  2.76D-09    CP:  1.00D+00  1.80D+00  3.00D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00  2.32D+00
 E= -2823.42337001181     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 9.17D-09 at cycle  50 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2823.42337001184     IErMin=20 ErrMin= 9.17D-09
 ErrMax= 9.17D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-13 BMatP= 2.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-02-0.695D-03-0.991D-03-0.582D-03 0.931D-03 0.142D-02
 Coeff-Com:  0.855D-02-0.112D-01-0.226D-01 0.165D-02 0.657D-01 0.118D+00
 Coeff-Com: -0.480D+00-0.447D-01 0.589D+00 0.275D+00-0.523D+00-0.762D+00
 Coeff-Com:  0.433D+00 0.135D+01
 Coeff:      0.148D-02-0.695D-03-0.991D-03-0.582D-03 0.931D-03 0.142D-02
 Coeff:      0.855D-02-0.112D-01-0.226D-01 0.165D-02 0.657D-01 0.118D+00
 Coeff:     -0.480D+00-0.447D-01 0.589D+00 0.275D+00-0.523D+00-0.762D+00
 Coeff:      0.433D+00 0.135D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=9.43D-07 DE=-2.73D-11 OVMax= 4.18D-06

 Cycle  51  Pass 1  IDiag  1:
 RMSU=  4.05D-09    CP:  1.00D+00  1.76D+00  3.00D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.94D+00  3.00D+00  2.05D+00
 E= -2823.42337001187     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.10D-09 at cycle  51 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.42337001187     IErMin=20 ErrMin= 4.10D-09
 ErrMax= 4.10D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-03-0.204D-03-0.140D-02-0.181D-02 0.482D-02 0.118D-01
 Coeff-Com: -0.622D-02-0.280D-01-0.186D-01 0.507D-01 0.161D+00-0.257D+00
 Coeff-Com: -0.245D+00 0.140D+00 0.381D+00 0.114D+00-0.444D+00-0.380D+00
 Coeff-Com:  0.341D+00 0.118D+01
 Coeff:      0.656D-03-0.204D-03-0.140D-02-0.181D-02 0.482D-02 0.118D-01
 Coeff:     -0.622D-02-0.280D-01-0.186D-01 0.507D-01 0.161D+00-0.257D+00
 Coeff:     -0.245D+00 0.140D+00 0.381D+00 0.114D+00-0.444D+00-0.380D+00
 Coeff:      0.341D+00 0.118D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.19D-09 MaxDP=4.40D-07 DE=-5.55D-11 OVMax= 1.93D-06

 Error on total polarization charges =  0.00851
 SCF Done:  E(UBHandHLYP) =  -2823.42337001     A.U. after   51 cycles
            NFock= 51  Conv=0.52D-08     -V/T= 2.0008
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5097 S= 0.8266
 <L.S>= 0.000000000000E+00
 KE= 2.821279984769D+03 PE=-1.028407315279D+04 EE= 2.835443733841D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5097,   after     0.7797
 Leave Link  502 at Wed Mar 31 18:22:54 2021, MaxMem=  4294967296 cpu:     12998.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.44305828D+02


 **** Warning!!: The largest beta MO coefficient is  0.46608098D+02

 Leave Link  801 at Wed Mar 31 18:22:54 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 18:22:57 2021, MaxMem=  4294967296 cpu:        34.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 18:22:57 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     228
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 18:30:17 2021, MaxMem=  4294967296 cpu:      6994.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.43D+02 5.47D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 1.44D+01 9.51D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 1.52D+00 3.06D-01.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.57D-02 1.84D-02.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.16D-04 1.50D-03.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 3.02D-06 7.80D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 2.87D-08 8.92D-06.
     49 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 2.23D-10 7.24D-07.
      7 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 1.47D-12 6.57D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 1.37D-14 5.46D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.10D-15 5.27D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 9.67D-16 2.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   714 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      195.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 19:08:16 2021, MaxMem=  4294967296 cpu:     36273.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     228
 Leave Link  701 at Wed Mar 31 19:08:37 2021, MaxMem=  4294967296 cpu:       316.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 19:08:37 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 19:14:20 2021, MaxMem=  4294967296 cpu:      5362.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.21611519D+00-2.76735115D+00 1.89322427D+00
 Polarizability= 1.84793645D+02-4.70406054D+00 2.19714284D+02
                 2.85664531D+00-6.67425056D+01 1.81215079D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004471606   -0.002843242    0.003963793
      2        6          -0.003752254   -0.002922869   -0.002415224
      3        7          -0.032602678   -0.014632915    0.008958690
      4        1          -0.002881498   -0.000004187   -0.000690748
      5        1           0.000099823    0.000136432    0.000107560
      6        1          -0.000614854    0.000547552   -0.000633243
      7        1          -0.001007350    0.001044473   -0.000353577
      8        8           0.003215414    0.001025797    0.002062685
      9        8          -0.000832843    0.000013143    0.000038840
     10        1           0.000319866   -0.001184372   -0.000152333
     11        1          -0.000114307    0.000624069    0.001106988
     12        6           0.019557937    0.000639119   -0.013871716
     13        6           0.003223212   -0.005726913    0.000812664
     14        7          -0.000304839    0.000505871    0.001035428
     15        1          -0.000354290    0.000372146   -0.000487125
     16        1           0.002408693   -0.000022066    0.002013789
     17        1           0.000797252   -0.000400457    0.000742645
     18        1           0.000065164   -0.000187141   -0.000132724
     19        1           0.000123849   -0.000120087   -0.000450884
     20        8          -0.000808719    0.013801059    0.011695410
     21        1          -0.008466133   -0.010318513   -0.016973433
     22        8           0.391093881   -0.129735526    0.244709936
     23        1          -0.006368090    0.003426421    0.000138768
     24        8          -0.013409781    0.030499001    0.017826844
     25        1          -0.002003875    0.000509361    0.003184610
     26        1          -0.000753454    0.002461623   -0.001210523
     27        8          -0.004841595   -0.019692830   -0.026201554
     28        1          -0.000595828   -0.003091391   -0.000651612
     29        1           0.002707888    0.001079362    0.000251769
     30       29          -0.350975940    0.123463159   -0.223289636
     31       17           0.002603744    0.010733922   -0.011136086
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.391093881 RMS     0.067498105
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Mar 31 19:14:20 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     1.928455184 RMS     0.261801628
 Search for a local minimum.
 Step number   2 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26180D+00 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.04D-01 DEPred=-7.73D-02 R=-1.35D+00
 Trust test=-1.35D+00 RLast= 3.46D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.40924.
 Iteration  1 RMS(Cart)=  0.15241186 RMS(Int)=  0.00346836
 Iteration  2 RMS(Cart)=  0.01352202 RMS(Int)=  0.00008404
 Iteration  3 RMS(Cart)=  0.00007807 RMS(Int)=  0.00008046
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008046
 ITry= 1 IFail=0 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89643  -0.00016   0.00016   0.00000   0.00016   2.89659
    R2        2.79376  -0.00073  -0.00029   0.00000  -0.00029   2.79347
    R3        2.04498   0.00075   0.00004   0.00000   0.00004   2.04502
    R4        2.04171   0.00015  -0.00003   0.00000  -0.00003   2.04168
    R5        2.55492   0.00079   0.00033   0.00000   0.00033   2.55525
    R6        2.65598  -0.00145   0.00009   0.00000   0.00009   2.65607
    R7        2.05810  -0.00021  -0.00013   0.00000  -0.00013   2.05797
    R8        1.91049  -0.00054  -0.00022   0.00000  -0.00022   1.91027
    R9        1.90817  -0.00053   0.00027   0.00000   0.00027   1.90844
   R10        3.81208   0.03564   0.01339   0.00000   0.01339   3.82548
   R11        1.80472  -0.00095  -0.00018   0.00000  -0.00018   1.80454
   R12        2.90530  -0.00063   0.00034   0.00000   0.00034   2.90564
   R13        2.62282   0.00307  -0.00331   0.00000  -0.00331   2.61951
   R14        2.60400  -0.40081  -0.01904   0.00000  -0.01904   2.58496
   R15        2.06440  -0.00189   0.00108   0.00000   0.00108   2.06548
   R16        2.80932   0.00062  -0.00163   0.00000  -0.00163   2.80769
   R17        2.03940  -0.00002  -0.00013   0.00000  -0.00013   2.03927
   R18        2.04328  -0.00259   0.00001   0.00000   0.00001   2.04329
   R19        1.91554   0.00107   0.00081   0.00000   0.00081   1.91635
   R20        1.91602   0.00003   0.00009   0.00000   0.00009   1.91611
   R21        1.92085   0.00027   0.00021   0.00000   0.00021   1.92106
   R22        1.79051   0.45250   0.01053   0.00000   0.01053   1.80104
   R23        3.75051   0.47327   0.01851   0.00000   0.01851   3.76902
   R24        1.80817  -0.00129   0.00003   0.00000   0.00003   1.80819
   R25        1.80658  -0.00142   0.00002   0.00000   0.00002   1.80660
   R26        3.79295   0.04058   0.00617   0.00000   0.00617   3.79912
   R27        1.81071  -0.00078  -0.00004   0.00000  -0.00004   1.81068
   R28        1.83663  -0.00288  -0.00037   0.00000  -0.00037   1.83625
   R29        3.84622  -0.02551   0.00633   0.00000   0.00633   3.85255
   R30        4.17318   0.01496   0.03234   0.00000   0.03234   4.20552
    A1        1.92710  -0.00095  -0.00105   0.00000  -0.00104   1.92606
    A2        1.88489  -0.00158   0.00017   0.00000   0.00017   1.88507
    A3        1.91189   0.00078  -0.00134   0.00000  -0.00134   1.91056
    A4        1.92053   0.00312   0.00290   0.00000   0.00290   1.92343
    A5        1.91119  -0.00100  -0.00038   0.00000  -0.00038   1.91081
    A6        1.90798  -0.00036  -0.00032   0.00000  -0.00032   1.90766
    A7        1.86930  -0.00474   0.00020   0.00000   0.00020   1.86950
    A8        1.88666   0.00138   0.00016   0.00000   0.00016   1.88681
    A9        1.89752   0.00093   0.00052   0.00000   0.00052   1.89804
   A10        1.96829   0.00136  -0.00070   0.00000  -0.00070   1.96760
   A11        1.90297   0.00220  -0.00004   0.00000  -0.00004   1.90294
   A12        1.93666  -0.00127  -0.00008   0.00000  -0.00008   1.93658
   A13        1.89183  -0.00189  -0.00004   0.00000  -0.00004   1.89179
   A14        1.89155  -0.00261  -0.00205   0.00000  -0.00206   1.88949
   A15        2.07580   0.00654  -0.00376   0.00000  -0.00376   2.07204
   A16        1.82178   0.00143  -0.00008   0.00000  -0.00007   1.82171
   A17        1.88975  -0.00193   0.00072   0.00000   0.00072   1.89047
   A18        1.87685  -0.00205   0.00563   0.00000   0.00563   1.88249
   A19        1.93509  -0.00141  -0.00079   0.00000  -0.00079   1.93430
   A20        1.93765  -0.07677   0.00119   0.00000   0.00120   1.93884
   A21        1.86891  -0.00804  -0.00144   0.00000  -0.00143   1.86747
   A22        1.91152   0.03863  -0.00073   0.00000  -0.00073   1.91079
   A23        2.01504   0.19951   0.00268   0.00000   0.00268   2.01772
   A24        1.87268  -0.05159  -0.00061   0.00000  -0.00061   1.87208
   A25        1.85499  -0.10559  -0.00134   0.00000  -0.00134   1.85365
   A26        1.90051  -0.00140  -0.00289   0.00000  -0.00289   1.89762
   A27        1.94169   0.00009   0.00075   0.00000   0.00075   1.94245
   A28        1.91621   0.00168   0.00120   0.00000   0.00120   1.91741
   A29        1.89846   0.00031   0.00055   0.00000   0.00055   1.89901
   A30        1.87879  -0.00012   0.00153   0.00000   0.00152   1.88031
   A31        1.92680  -0.00059  -0.00115   0.00000  -0.00115   1.92565
   A32        1.96142   0.00064  -0.00080   0.00000  -0.00080   1.96062
   A33        1.93689   0.00006   0.00020   0.00000   0.00020   1.93709
   A34        1.92490  -0.00002   0.00004   0.00000   0.00004   1.92494
   A35        1.87155  -0.00026   0.00043   0.00000   0.00043   1.87199
   A36        1.87856  -0.00020   0.00002   0.00000   0.00002   1.87858
   A37        1.88767  -0.00027   0.00013   0.00000   0.00013   1.88780
   A38        1.81826   1.72251   0.04720   0.00000   0.04720   1.86546
   A39        2.60234   1.92846   0.07607   0.00000   0.07607   2.67841
   A40        1.88039  -0.00335  -0.00080   0.00000  -0.00079   1.87960
   A41        1.95997   0.00377   0.00622   0.00000   0.00622   1.96619
   A42        2.19215   0.00207  -0.00260   0.00000  -0.00259   2.18955
   A43        1.93417  -0.31689  -0.02545   0.00000  -0.02510   1.90907
   A44        2.11533  -0.38128  -0.00467   0.00000  -0.00473   2.11061
   A45        1.59711   1.29985   0.05579   0.00000   0.05576   1.65287
   A46        1.87771   0.10577   0.00133   0.00000   0.00167   1.87938
   A47        1.92985  -0.22786  -0.00043   0.00000  -0.00065   1.92920
   A48        1.99515  -0.40005  -0.02320   0.00000  -0.02303   1.97212
   A49        1.56801   0.00103   0.00518   0.00000   0.00528   1.57329
   A50        1.54636  -0.00346   0.00199   0.00000   0.00204   1.54840
   A51        1.58518  -0.00193  -0.00175   0.00000  -0.00170   1.58348
   A52        1.57219   0.00116  -0.00264   0.00000  -0.00264   1.56955
   A53        3.11856  -0.00230  -0.00066   0.00000  -0.00061   3.11795
   A54        3.15737  -0.00077  -0.00439   0.00000  -0.00434   3.15303
   A55        3.07658  -0.01137   0.01447   0.00000   0.01448   3.09106
   A56        3.31380   0.01813  -0.00979   0.00000  -0.00986   3.30393
    D1       -1.23863   0.00195   0.00485   0.00000   0.00485  -1.23378
    D2        0.88684   0.00162   0.00422   0.00000   0.00422   0.89106
    D3        2.99067   0.00145   0.00451   0.00000   0.00451   2.99518
    D4        2.94401  -0.00032   0.00181   0.00000   0.00181   2.94582
    D5       -1.21371  -0.00064   0.00118   0.00000   0.00118  -1.21253
    D6        0.89012  -0.00082   0.00148   0.00000   0.00148   0.89160
    D7        0.86750   0.00061   0.00286   0.00000   0.00286   0.87036
    D8        2.99297   0.00028   0.00223   0.00000   0.00223   2.99520
    D9       -1.18639   0.00011   0.00252   0.00000   0.00252  -1.18387
   D10       -1.29137  -0.00024  -0.00469   0.00000  -0.00469  -1.29606
   D11        3.02443   0.00034  -0.00356   0.00000  -0.00356   3.02087
   D12        0.87553   0.00048  -0.00664   0.00000  -0.00664   0.86890
   D13        0.78768  -0.00083  -0.00330   0.00000  -0.00330   0.78438
   D14       -1.17971  -0.00025  -0.00217   0.00000  -0.00217  -1.18188
   D15        2.95458  -0.00011  -0.00525   0.00000  -0.00525   2.94933
   D16        2.88527   0.00004  -0.00213   0.00000  -0.00213   2.88313
   D17        0.91788   0.00062  -0.00100   0.00000  -0.00100   0.91688
   D18       -1.23102   0.00076  -0.00408   0.00000  -0.00408  -1.23509
   D19        2.66016   0.00160  -0.00028   0.00000  -0.00028   2.65987
   D20       -1.55980  -0.00256  -0.00035   0.00000  -0.00035  -1.56015
   D21        0.58096   0.00034  -0.00096   0.00000  -0.00096   0.57999
   D22        1.31331  -0.00946   0.00483   0.00000   0.00481   1.31812
   D23       -1.65750   0.00838  -0.00447   0.00000  -0.00444  -1.66194
   D24       -2.80196  -0.00873   0.00252   0.00000   0.00249  -2.79947
   D25        0.51041   0.00911  -0.00678   0.00000  -0.00675   0.50366
   D26       -0.84283  -0.00899   0.00555   0.00000   0.00551  -0.83732
   D27        2.46954   0.00884  -0.00375   0.00000  -0.00373   2.46581
   D28       -0.85756   0.09309  -0.00064   0.00000  -0.00064  -0.85820
   D29       -2.94971   0.09356   0.00008   0.00000   0.00008  -2.94964
   D30        1.19535   0.09308   0.00020   0.00000   0.00020   1.19555
   D31       -3.07151  -0.10191  -0.00381   0.00000  -0.00382  -3.07533
   D32        1.11952  -0.10144  -0.00310   0.00000  -0.00310   1.11642
   D33       -1.01860  -0.10191  -0.00298   0.00000  -0.00298  -1.02158
   D34        1.20727   0.00693  -0.00112   0.00000  -0.00112   1.20615
   D35       -0.88488   0.00740  -0.00040   0.00000  -0.00040  -0.88529
   D36       -3.02301   0.00693  -0.00028   0.00000  -0.00028  -3.02329
   D37       -1.44148   0.08512  -0.00036   0.00000  -0.00036  -1.44183
   D38        0.68953   0.16277   0.00071   0.00000   0.00071   0.69024
   D39        2.75354   0.11436   0.00022   0.00000   0.00022   2.75376
   D40       -1.23861   0.00061   0.00033   0.00000   0.00033  -1.23829
   D41        2.94904   0.00047   0.00017   0.00000   0.00017   2.94922
   D42        0.85752   0.00078  -0.00014   0.00000  -0.00014   0.85738
   D43        0.88013   0.00005  -0.00017   0.00000  -0.00017   0.87996
   D44       -1.21540  -0.00009  -0.00032   0.00000  -0.00032  -1.21573
   D45        2.97626   0.00022  -0.00064   0.00000  -0.00064   2.97562
   D46        2.96811  -0.00055  -0.00037   0.00000  -0.00037   2.96774
   D47        0.87258  -0.00069  -0.00052   0.00000  -0.00052   0.87205
   D48       -1.21895  -0.00038  -0.00084   0.00000  -0.00084  -1.21979
   D49       -0.76112  -0.53773  -0.04304   0.00000  -0.04304  -0.80417
   D50        2.37765   0.22788  -0.00166   0.00000  -0.00119   2.37646
   D51       -1.68099  -0.30689  -0.02870   0.00000  -0.02869  -1.70968
   D52        0.41048  -0.01529  -0.01809   0.00000  -0.01857   0.39192
   D53        3.11392   0.00697  -0.00311   0.00000  -0.00310   3.11083
   D54       -0.09565  -0.00483   0.01122   0.00000   0.01120  -0.08445
   D55        0.76970   0.00499  -0.00713   0.00000  -0.00711   0.76258
   D56       -2.43988  -0.00682   0.00720   0.00000   0.00719  -2.43269
   D57       -1.49957  -0.01479  -0.01082   0.00000  -0.01105  -1.51062
   D58        1.70704  -0.00342  -0.02529   0.00000  -0.02553   1.68151
   D59        2.81256  -0.17265  -0.00759   0.00000  -0.00751   2.80506
   D60       -0.26402  -0.16128  -0.02206   0.00000  -0.02198  -0.28600
   D61        0.69061   0.14939   0.00684   0.00000   0.00700   0.69761
   D62       -2.38597   0.16076  -0.00763   0.00000  -0.00748  -2.39345
         Item               Value     Threshold  Converged?
 Maximum Force            1.928455     0.000450     NO 
 RMS     Force            0.261802     0.000300     NO 
 Maximum Displacement     0.580079     0.001800     NO 
 RMS     Displacement     0.164219     0.001200     NO 
 Predicted change in Energy=-4.990199D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 19:14:20 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.814315   -0.799806    1.169234
      2          6           0       -3.299774   -0.855519   -0.283601
      3          7           0       -1.336934   -0.810536    1.218469
      4          1           0       -3.211840   -1.662292    1.688081
      5          1           0       -3.183926    0.100666    1.638087
      6          1           0       -1.017564   -1.746087    1.007259
      7          1           0       -1.051091   -0.657962    2.174983
      8          8           0       -3.009961    0.339473   -0.846092
      9          8           0       -2.650595   -1.927300   -0.920284
     10          1           0       -4.379584   -0.996902   -0.286688
     11          1           0       -3.184057   -2.272110   -1.633302
     12          6           0        2.338744   -0.707261    0.784585
     13          6           0        3.401072    0.121733    0.044025
     14          7           0        4.586868   -0.737513   -0.207147
     15          1           0        3.707957    0.976293    0.627189
     16          1           0        3.015912    0.439997   -0.914874
     17          1           0        5.100002   -0.944194    0.642768
     18          1           0        5.232553   -0.287518   -0.846455
     19          1           0        4.300407   -1.622653   -0.616907
     20          8           0        2.126710   -1.923570    0.154387
     21          1           0        1.517060   -1.762466   -0.560254
     22          8           0        1.234368    0.088259    0.921178
     23          1           0        2.686308   -0.923327    1.798084
     24          8           0       -0.784678    1.990910    1.302024
     25          1           0       -0.402203    2.826403    1.035128
     26          1           0       -0.751746    1.947990    2.256501
     27          8           0       -0.138379   -0.980401   -1.351357
     28          1           0        0.065847   -0.604398   -2.208679
     29          1           0       -0.945693   -1.512616   -1.447263
     30         29           0       -0.315256    0.489344    0.050353
     31         17           0        0.714909    1.912394   -1.315802
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532809   0.000000
     3  N    1.478240   2.472040   0.000000
     4  H    1.082179   2.132170   2.112178   0.000000
     5  H    1.080410   2.149557   2.101843   1.763888   0.000000
     6  H    2.037154   2.769100   1.010872   2.298997   2.915744
     7  H    2.034849   3.337700   1.009903   2.431992   2.326533
     8  O    2.323310   1.352181   2.895505   3.235715   2.501687
     9  O    2.379944   1.405530   2.747204   2.681193   3.307923
    10  H    2.146770   1.089030   3.399698   2.388741   2.517740
    11  H    3.187255   1.960054   3.698738   3.377016   4.041294
    12  C    5.168224   5.740722   3.702638   5.704154   5.646334
    13  C    6.383288   6.779653   4.969622   7.043882   6.775224
    14  N    7.528334   7.887896   6.093369   8.078797   8.030733
    15  H    6.781472   7.300230   5.384542   7.481391   7.020447
    16  H    6.314441   6.478021   5.006222   7.069646   6.713474
    17  H    7.933123   8.451170   6.464012   8.408036   8.408677
    18  H    8.311289   8.569716   6.906201   8.923096   8.784119
    19  H    7.381507   7.646067   5.983958   7.858015   8.004377
    20  O    5.167832   5.547909   3.790507   5.560629   5.873819
    21  H    4.762211   4.909275   3.495040   5.237131   5.513912
    22  O    4.152352   4.785463   2.740038   4.839560   4.476095
    23  H    5.537830   6.338075   4.066344   5.945277   5.961023
    24  O    3.453282   4.116075   2.856583   4.402958   3.072841
    25  H    4.357253   4.867393   3.759609   5.335615   3.940961
    26  H    3.603710   4.561165   3.004900   4.405599   3.116173
    27  O    3.680574   3.339179   2.840668   4.375994   4.402367
    28  H    4.443401   3.885407   3.708858   5.200684   5.084854
    29  H    3.293312   2.706951   2.784262   3.871461   4.139052
    30  Cu   3.026401   3.290522   2.024355   3.962562   3.301702
    31  Cl   5.097730   4.984422   4.248169   6.100906   5.216199
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.596471   0.000000
     8  O    3.428427   3.736167   0.000000
     9  O    2.532794   3.708141   2.296281   0.000000
    10  H    3.679504   4.153742   1.993664   2.063126   0.000000
    11  H    3.455858   4.653822   2.733198   0.954920   2.206538
    12  C    3.520447   3.664235   5.688884   5.411892   6.809365
    13  C    4.892946   4.997065   6.476191   6.461509   7.867612
    14  N    5.822514   6.121067   7.699347   7.369194   8.970556
    15  H    5.466841   5.264503   6.906990   7.159378   8.374782
    16  H    4.974182   5.224294   6.027103   6.141125   7.559937
    17  H    6.180656   6.345516   8.344819   7.967521   9.525189
    18  H    6.680392   6.982156   8.266326   8.052226   9.654519
    19  H    5.561831   6.112594   7.572578   6.964285   8.708780
    20  O    3.262721   3.972781   5.701553   4.896690   6.586738
    21  H    2.980215   3.911119   4.999376   4.186423   5.952423
    22  O    2.905759   2.711494   4.604420   4.748305   5.844054
    23  H    3.875695   3.765717   6.405763   6.072892   7.367395
    24  O    3.755831   2.801707   3.506213   4.875722   4.937041
    25  H    4.613796   3.723053   4.064998   5.610400   5.673131
    26  H    3.908641   2.624355   4.160883   5.358681   5.319906
    27  O    2.631028   3.656787   3.200522   2.719130   4.372826
    28  H    3.580431   4.524037   3.494013   3.284674   4.859008
    29  H    2.466648   3.723199   2.837753   1.832037   3.661216
    30  Cu   2.531019   2.524247   2.843855   3.498016   4.340655
    31  Cl   4.667179   4.680927   4.070548   5.121162   5.956252
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.228665   0.000000
    13  C    7.204709   1.537596   0.000000
    14  N    8.048365   2.457338   1.485767   0.000000
    15  H    7.947439   2.175746   1.079133   2.098983   0.000000
    16  H    6.805239   2.159380   1.081262   2.086938   1.773272
    17  H    8.693072   2.775031   2.093098   1.014091   2.371983
    18  H    8.683148   3.348224   2.077201   1.013961   2.468448
    19  H    7.581032   2.578807   2.070874   1.016581   2.941648
    20  O    5.614407   1.386188   2.412352   2.754962   3.336628
    21  H    4.848884   1.896632   2.732189   3.255600   3.702816
    22  O    5.623095   1.367902   2.337760   3.632392   2.644556
    23  H    6.932158   1.093007   2.163276   2.769045   2.454245
    24  O    5.704954   4.159763   4.753617   6.210909   4.654956
    25  H    6.391718   4.479101   4.770998   6.255843   4.525786
    26  H    6.233454   4.332208   5.047391   6.463922   4.846422
    27  O    3.320265   3.282224   3.960998   4.867871   4.747377
    28  H    3.697864   3.759824   4.089703   4.946057   4.879108
    29  H    2.371016   4.051823   4.877438   5.722578   5.670491
    30  Cu   4.323233   3.002445   3.734470   5.059871   4.093421
    31  Cl   5.728247   3.729753   3.503008   4.821119   3.689150
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.947145   0.000000
    18  H    2.333979   1.632965   0.000000
    19  H    2.448109   1.639037   1.644437   0.000000
    20  O    2.742344   3.168306   3.650289   2.326027   0.000000
    21  H    2.687593   3.867080   4.007776   2.787432   0.953068
    22  O    2.582384   4.010810   4.387621   3.833213   2.330601
    23  H    3.054085   2.676026   3.725749   2.987734   2.003841
    24  O    4.665238   6.609002   6.783381   6.526731   5.011627
    25  H    4.602277   6.681737   6.707260   6.681157   5.452830
    26  H    5.150428   6.723974   7.101948   6.821306   5.262449
    27  O    3.486775   5.605220   5.438926   4.544747   2.878795
    28  H    3.386381   5.795596   5.352655   4.637034   3.401684
    29  H    4.448646   6.421975   6.327129   5.312548   3.489101
    30  Cu   3.468541   5.633028   5.673267   5.119581   3.434556
    31  Cl   2.761034   5.587945   5.046682   5.083385   4.343876
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.387412   0.000000
    23  H    2.762798   1.974943   0.000000
    24  O    4.780575   2.800298   4.559231   0.000000
    25  H    5.223651   3.191987   4.917466   0.956853   0.000000
    26  H    5.181609   3.030897   4.502757   0.956009   1.544519
    27  O    1.994480   2.861973   4.230969   4.035693   4.500741
    28  H    2.482831   3.411924   4.798196   4.447926   4.744655
    29  H    2.629518   3.595133   4.906218   4.456366   5.028393
    30  Cu   2.966626   1.822235   3.749611   2.010407   2.537555
    31  Cl   3.836521   2.932812   4.650163   3.017936   2.758664
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.687039   0.000000
    28  H    5.207780   0.958169   0.000000
    29  H    5.072601   0.971703   1.558149   0.000000
    30  Cu   2.680534   2.038683   2.538648   2.578401   0.000000
    31  Cl   3.861826   3.016227   2.748227   3.808618   2.225464
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.877948   -0.714186    1.164607
      2          6           0       -3.364131   -0.672539   -0.288457
      3          7           0       -1.402152   -0.785256    1.211181
      4          1           0       -3.309261   -1.587185    1.636786
      5          1           0       -3.212434    0.173469    1.681786
      6          1           0       -1.119430   -1.719830    0.949450
      7          1           0       -1.111277   -0.695720    2.174135
      8          8           0       -3.027419    0.538788   -0.786158
      9          8           0       -2.756858   -1.733001   -0.982829
     10          1           0       -4.448638   -0.771261   -0.297683
     11          1           0       -3.302857   -2.017793   -1.712658
     12          6           0        2.275077   -0.802419    0.778483
     13          6           0        3.369542    0.023138    0.082205
     14          7           0        4.521039   -0.866993   -0.216501
     15          1           0        3.709154    0.832396    0.710133
     16          1           0        2.997828    0.407403   -0.857634
     17          1           0        5.025072   -1.139051    0.620348
     18          1           0        5.184293   -0.408775   -0.831520
     19          1           0        4.200511   -1.716905   -0.672952
     20          8           0        2.016141   -1.973797    0.083974
     21          1           0        1.413785   -1.750732   -0.620120
     22          8           0        1.202532    0.027119    0.959232
     23          1           0        2.613176   -1.086186    1.778398
     24          8           0       -0.740899    1.983905    1.444758
     25          1           0       -0.325866    2.816984    1.222733
     26          1           0       -0.710381    1.888370    2.395493
     27          8           0       -0.209236   -0.863113   -1.365695
     28          1           0        0.010166   -0.449732   -2.201796
     29          1           0       -1.036661   -1.357444   -1.489029
     30         29           0       -0.329584    0.534765    0.113386
     31         17           0        0.756424    1.988022   -1.175537
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7761180      0.3300740      0.2943236
 Leave Link  202 at Wed Mar 31 19:14:21 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1748.5867559377 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2244
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     151
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    296.223 Ang**2
 GePol: Cavity volume                                =    315.686 Ang**3
 Leave Link  301 at Wed Mar 31 19:14:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.35D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   487   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 19:14:24 2021, MaxMem=  4294967296 cpu:        47.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 19:14:24 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999427   -0.022112   -0.000573    0.025603 Ang=  -3.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999643    0.017668    0.001071   -0.020004 Ang=   3.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.91D-01
 Max alpha theta= 47.121 degrees.
 Max  beta theta= 38.425 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4002 S= 0.7846
 Leave Link  401 at Wed Mar 31 19:14:28 2021, MaxMem=  4294967296 cpu:        55.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15106608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2238.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.16D-15 for   1931    259.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2238.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.92D-13 for   2031   2029.
 E= -2823.54001945831    
 DIIS: error= 5.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.54001945831     IErMin= 1 ErrMin= 5.39D-03
 ErrMax= 5.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-02 BMatP= 9.72D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.579 Goal=   None    Shift=    0.000
 Gap=   102.576 Goal=   None    Shift=    0.000
 GapD=  102.576 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.24D-03 MaxDP=1.19D-01              OVMax= 9.73D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.24D-03    CP:  1.01D+00
 E= -2823.55645720514     Delta-E=       -0.016437746831 Rises=F Damp=F
 DIIS: error= 9.84D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.55645720514     IErMin= 1 ErrMin= 5.39D-03
 ErrMax= 9.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 9.72D-02
 IDIUse=3 WtCom= 9.16D-02 WtEn= 9.08D-01
 Coeff-Com:  0.578D+00 0.422D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.530D-01 0.947D+00
 Gap=     0.158 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.28D-04 MaxDP=9.41D-02 DE=-1.64D-02 OVMax= 1.31D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.22D-04    CP:  1.02D+00  9.57D-01
 E= -2823.53148026621     Delta-E=        0.024976938927 Rises=F Damp=F
 DIIS: error= 2.09D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2823.55645720514     IErMin= 1 ErrMin= 5.39D-03
 ErrMax= 2.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-01 BMatP= 9.72D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.686D+00 0.314D+00
 Coeff:      0.000D+00 0.686D+00 0.314D+00
 Gap=     0.152 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=4.87D-04 MaxDP=5.26D-02 DE= 2.50D-02 OVMax= 7.04D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.17D-04    CP:  1.01D+00  1.04D+00  5.46D-01
 E= -2823.58084521094     Delta-E=       -0.049364944727 Rises=F Damp=F
 DIIS: error= 2.77D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.58084521094     IErMin= 4 ErrMin= 2.77D-03
 ErrMax= 2.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-03 BMatP= 9.72D-02
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.77D-02
 Coeff-Com: -0.438D-02 0.691D-01-0.309D-01 0.966D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.426D-02 0.672D-01-0.301D-01 0.967D+00
 Gap=     0.158 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.67D-04 MaxDP=1.33D-02 DE=-4.94D-02 OVMax= 8.83D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.64D-04    CP:  1.01D+00  1.09D+00  5.21D-01  1.93D+00
 E= -2823.58765766801     Delta-E=       -0.006812457073 Rises=F Damp=F
 DIIS: error= 1.76D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.58765766801     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 6.33D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com:  0.229D-01-0.156D+00-0.113D+00 0.507D+00 0.739D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.225D-01-0.154D+00-0.111D+00 0.498D+00 0.744D+00
 Gap=     0.169 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.12D-04 MaxDP=9.12D-03 DE=-6.81D-03 OVMax= 6.39D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.42D-05    CP:  1.01D+00  1.10D+00  5.72D-01  2.64D+00  1.60D+00
 E= -2823.59202198936     Delta-E=       -0.004364321346 Rises=F Damp=F
 DIIS: error= 1.82D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.59202198936     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 3.39D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com:  0.156D-01-0.211D-01 0.182D-01-0.301D+00-0.157D+00 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.154D-01-0.207D-01 0.179D-01-0.295D+00-0.154D+00 0.144D+01
 Gap=     0.185 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.87D-04 MaxDP=1.44D-02 DE=-4.36D-03 OVMax= 7.80D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-04    CP:  1.01D+00  1.11D+00  6.65D-01  3.00D+00  2.60D+00
                    CP:  2.19D+00
 E= -2823.59611029709     Delta-E=       -0.004088307728 Rises=F Damp=F
 DIIS: error= 1.92D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.59611029709     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-04 BMatP= 1.36D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com: -0.247D-03 0.123D+00 0.562D-01 0.621D-02-0.507D+00 0.187D+00
 Coeff-Com:  0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.243D-03 0.121D+00 0.552D-01 0.610D-02-0.498D+00 0.184D+00
 Coeff:      0.113D+01
 Gap=     0.186 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=7.06D-03 DE=-4.09D-03 OVMax= 3.18D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.61D-05    CP:  1.01D+00  1.11D+00  6.92D-01  3.00D+00  2.99D+00
                    CP:  2.79D+00  1.67D+00
 E= -2823.59778131836     Delta-E=       -0.001671021275 Rises=F Damp=F
 DIIS: error= 1.93D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.59778131836     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-04 BMatP= 8.80D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com: -0.378D-02 0.117D+00 0.309D-01 0.143D+00-0.421D+00-0.255D+00
 Coeff-Com:  0.380D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.372D-02 0.115D+00 0.303D-01 0.140D+00-0.414D+00-0.250D+00
 Coeff:      0.373D+00 0.101D+01
 Gap=     0.189 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=5.90D-03 DE=-1.67D-03 OVMax= 3.17D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.30D-05    CP:  1.01D+00  1.11D+00  7.05D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00  1.93D+00
 E= -2823.59939991087     Delta-E=       -0.001618592506 Rises=F Damp=F
 DIIS: error= 1.91D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.59939991087     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 8.03D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com: -0.210D-02 0.861D-01 0.237D-01 0.645D-01-0.278D+00-0.137D+00
 Coeff-Com: -0.348D-01 0.397D+00 0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.207D-02 0.846D-01 0.233D-01 0.633D-01-0.273D+00-0.135D+00
 Coeff:     -0.342D-01 0.390D+00 0.883D+00
 Gap=     0.192 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=6.48D-03 DE=-1.62D-03 OVMax= 2.73D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  1.01D+00  1.10D+00  7.19D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.86D+00  2.77D+00  1.99D+00
 E= -2823.60083361641     Delta-E=       -0.001433705536 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.60083361641     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-04 BMatP= 6.27D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com:  0.419D-03 0.498D-01 0.255D-01 0.950D-02-0.229D-01-0.101D+00
 Coeff-Com:  0.501D+00-0.494D+00-0.111D+01 0.214D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.412D-03 0.489D-01 0.250D-01 0.933D-02-0.225D-01-0.989D-01
 Coeff:      0.492D+00-0.485D+00-0.109D+01 0.212D+01
 Gap=     0.193 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=9.89D-03 DE=-1.43D-03 OVMax= 3.17D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.33D-05    CP:  1.01D+00  1.09D+00  7.32D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  2.58D+00
 E= -2823.60259435433     Delta-E=       -0.001760737924 Rises=F Damp=F
 DIIS: error= 1.74D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.60259435433     IErMin=11 ErrMin= 1.74D-03
 ErrMax= 1.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-04 BMatP= 5.07D-04
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02
 Coeff-Com:  0.107D-02 0.567D-01 0.210D-01 0.696D-01-0.152D+00-0.793D-01
 Coeff-Com:  0.666D+00-0.140D+00-0.255D+01 0.419D+00 0.269D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.105D-02 0.557D-01 0.206D-01 0.684D-01-0.150D+00-0.779D-01
 Coeff:      0.654D+00-0.138D+00-0.250D+01 0.412D+00 0.266D+01
 Gap=     0.197 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.14D-04 MaxDP=3.07D-02 DE=-1.76D-03 OVMax= 1.02D-01

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  1.01D+00  1.07D+00  7.56D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.60657926437     Delta-E=       -0.003984910039 Rises=F Damp=F
 DIIS: error= 1.27D-03 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.60657926437     IErMin=12 ErrMin= 1.27D-03
 ErrMax= 1.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.95D-04
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02
 Coeff-Com:  0.166D-02 0.661D-01 0.171D-01 0.129D+00-0.366D+00-0.656D-01
 Coeff-Com:  0.177D+00 0.692D+00-0.767D+00-0.124D+01 0.169D+01 0.668D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.164D-02 0.653D-01 0.169D-01 0.127D+00-0.362D+00-0.648D-01
 Coeff:      0.175D+00 0.684D+00-0.757D+00-0.123D+01 0.167D+01 0.672D+00
 Gap=     0.197 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.94D-05 MaxDP=6.07D-03 DE=-3.98D-03 OVMax= 1.96D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.52D-05    CP:  1.01D+00  1.07D+00  7.67D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.23D+00
 E= -2823.60718505753     Delta-E=       -0.000605793165 Rises=F Damp=F
 DIIS: error= 1.17D-03 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.60718505753     IErMin=13 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 4.01D-04
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com: -0.143D-02 0.456D-01 0.860D-02 0.715D-01-0.158D+00-0.799D-01
 Coeff-Com:  0.247D+00 0.281D+00-0.531D+00-0.904D+00 0.789D+00-0.915D+00
 Coeff-Com:  0.215D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.141D-02 0.451D-01 0.850D-02 0.707D-01-0.156D+00-0.790D-01
 Coeff:      0.244D+00 0.278D+00-0.525D+00-0.893D+00 0.780D+00-0.905D+00
 Coeff:      0.213D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=2.41D-02 DE=-6.06D-04 OVMax= 8.80D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.12D-05    CP:  1.01D+00  1.05D+00  7.76D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  3.00D+00
 E= -2823.60881270408     Delta-E=       -0.001627646547 Rises=F Damp=F
 DIIS: error= 7.32D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.60881270408     IErMin=14 ErrMin= 7.32D-04
 ErrMax= 7.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 2.35D-04
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com: -0.327D-04-0.120D-01 0.385D-02-0.111D+00 0.228D+00 0.368D-01
 Coeff-Com:  0.187D+00-0.846D+00-0.520D+00 0.147D+01-0.140D+00-0.273D+01
 Coeff-Com:  0.231D+01 0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.323D-04-0.118D-01 0.380D-02-0.110D+00 0.226D+00 0.363D-01
 Coeff:      0.185D+00-0.836D+00-0.514D+00 0.145D+01-0.138D+00-0.270D+01
 Coeff:      0.228D+01 0.113D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.21D-02 DE=-1.63D-03 OVMax= 4.29D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.90D-05    CP:  1.01D+00  1.05D+00  7.86D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.60D+00  3.00D+00  1.21D+00
 E= -2823.60944019224     Delta-E=       -0.000627488164 Rises=F Damp=F
 DIIS: error= 4.74D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.60944019224     IErMin=15 ErrMin= 4.74D-04
 ErrMax= 4.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.35D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03
 Coeff-Com: -0.646D-03-0.107D-01-0.386D-02 0.568D-02 0.137D+00-0.861D-02
 Coeff-Com:  0.224D+00-0.435D+00-0.841D+00 0.586D+00 0.665D+00-0.760D+00
 Coeff-Com:  0.305D+00-0.257D+00 0.139D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.643D-03-0.107D-01-0.384D-02 0.565D-02 0.136D+00-0.857D-02
 Coeff:      0.223D+00-0.433D+00-0.837D+00 0.584D+00 0.662D+00-0.756D+00
 Coeff:      0.304D+00-0.256D+00 0.139D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.52D-05 MaxDP=8.44D-03 DE=-6.27D-04 OVMax= 2.68D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  1.00D+00  1.05D+00  7.83D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  3.00D+00  1.72D+00  1.65D+00
 E= -2823.60970584150     Delta-E=       -0.000265649252 Rises=F Damp=F
 DIIS: error= 3.12D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.60970584150     IErMin=16 ErrMin= 3.12D-04
 ErrMax= 3.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.07D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03
 Coeff-Com:  0.443D-03-0.689D-03-0.194D-02 0.337D-01-0.318D-01 0.570D-01
 Coeff-Com: -0.125D-01-0.303D-01-0.298D+00-0.812D-01 0.509D+00 0.629D+00
 Coeff-Com: -0.702D+00-0.101D+01 0.904D+00 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.442D-03-0.687D-03-0.194D-02 0.335D-01-0.317D-01 0.568D-01
 Coeff:     -0.125D-01-0.302D-01-0.297D+00-0.809D-01 0.508D+00 0.627D+00
 Coeff:     -0.700D+00-0.101D+01 0.902D+00 0.104D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.39D-05 MaxDP=5.79D-03 DE=-2.66D-04 OVMax= 1.82D-02

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  1.00D+00  1.05D+00  7.83D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00  2.22D+00
                    CP:  1.14D+00
 E= -2823.60984644848     Delta-E=       -0.000140606985 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.60984644848     IErMin=17 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 8.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.273D-03 0.295D-02 0.144D-02-0.561D-02-0.316D-01 0.369D-01
 Coeff-Com: -0.663D-02 0.434D-02 0.111D-01 0.244D-01-0.621D-01 0.220D+00
 Coeff-Com: -0.150D+00-0.249D+00-0.147D+00 0.177D+00 0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.273D-03 0.294D-02 0.143D-02-0.561D-02-0.316D-01 0.368D-01
 Coeff:     -0.662D-02 0.434D-02 0.111D-01 0.243D-01-0.620D-01 0.219D+00
 Coeff:     -0.150D+00-0.249D+00-0.146D+00 0.177D+00 0.117D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.96D-05 MaxDP=4.41D-03 DE=-1.41D-04 OVMax= 1.31D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.00D+00  1.05D+00  7.81D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  2.66D+00
                    CP:  1.28D+00  2.28D+00
 E= -2823.60989434676     Delta-E=       -0.000047898274 Rises=F Damp=F
 DIIS: error= 5.59D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.60989434676     IErMin=18 ErrMin= 5.59D-05
 ErrMax= 5.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-04 0.124D-02 0.614D-03-0.468D-02 0.181D-02-0.141D-01
 Coeff-Com:  0.255D-01 0.184D-01 0.337D-01 0.244D-01-0.105D+00-0.244D-01
 Coeff-Com:  0.374D-01 0.125D+00-0.228D+00-0.158D+00 0.279D+00 0.988D+00
 Coeff:     -0.472D-04 0.124D-02 0.614D-03-0.468D-02 0.181D-02-0.141D-01
 Coeff:      0.255D-01 0.184D-01 0.337D-01 0.244D-01-0.105D+00-0.244D-01
 Coeff:      0.374D-01 0.125D+00-0.228D+00-0.158D+00 0.279D+00 0.988D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=8.40D-04 DE=-4.79D-05 OVMax= 3.12D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.68D-06    CP:  1.00D+00  1.05D+00  7.79D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00  2.83D+00
                    CP:  1.57D+00  2.53D+00  1.16D+00
 E= -2823.60990302920     Delta-E=       -0.000008682448 Rises=F Damp=F
 DIIS: error= 6.87D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.60990302920     IErMin=18 ErrMin= 5.59D-05
 ErrMax= 6.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-05 0.431D-03 0.555D-03-0.623D-02 0.102D-01-0.464D-02
 Coeff-Com: -0.130D-02-0.211D-01 0.633D-01 0.404D-01-0.949D-01-0.816D-01
 Coeff-Com:  0.411D-01 0.126D+00-0.475D-01-0.110D-01-0.112D+00 0.468D+00
 Coeff-Com:  0.630D+00
 Coeff:     -0.719D-05 0.431D-03 0.555D-03-0.623D-02 0.102D-01-0.464D-02
 Coeff:     -0.130D-02-0.211D-01 0.633D-01 0.404D-01-0.949D-01-0.816D-01
 Coeff:      0.411D-01 0.126D+00-0.475D-01-0.110D-01-0.112D+00 0.468D+00
 Coeff:      0.630D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=3.89D-04 DE=-8.68D-06 OVMax= 1.11D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  1.00D+00  1.05D+00  7.79D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  2.81D+00
                    CP:  1.54D+00  2.58D+00  1.33D+00  1.11D+00
 E= -2823.60990597342     Delta-E=       -0.000002944221 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60990597342     IErMin=20 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.940D-04 0.398D-03 0.159D-03 0.744D-02-0.116D-01-0.139D-01
 Coeff-Com: -0.129D-01 0.575D-01 0.384D-01-0.381D-01-0.145D-01 0.891D-01
 Coeff-Com: -0.667D-01 0.171D-02-0.295D-01-0.672D-01-0.227D+00-0.260D+00
 Coeff-Com: -0.732D+00 0.228D+01
 Coeff:     -0.940D-04 0.398D-03 0.159D-03 0.744D-02-0.116D-01-0.139D-01
 Coeff:     -0.129D-01 0.575D-01 0.384D-01-0.381D-01-0.145D-01 0.891D-01
 Coeff:     -0.667D-01 0.171D-02-0.295D-01-0.672D-01-0.227D+00-0.260D+00
 Coeff:     -0.732D+00 0.228D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=9.49D-04 DE=-2.94D-06 OVMax= 3.70D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.60991270410     Delta-E=       -0.000006730673 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60991270410     IErMin=19 ErrMin= 3.83D-05
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04 0.100D-02 0.759D-02-0.197D-01 0.233D-02-0.607D-02
 Coeff-Com:  0.399D-01-0.170D-01-0.414D-01 0.456D-01 0.109D+00-0.794D-01
 Coeff-Com: -0.109D+00 0.222D-01 0.435D-01 0.143D+00-0.473D+00-0.252D+01
 Coeff-Com:  0.265D+01 0.120D+01
 Coeff:     -0.136D-04 0.100D-02 0.759D-02-0.197D-01 0.233D-02-0.607D-02
 Coeff:      0.399D-01-0.170D-01-0.414D-01 0.456D-01 0.109D+00-0.794D-01
 Coeff:     -0.109D+00 0.222D-01 0.435D-01 0.143D+00-0.473D+00-0.252D+01
 Coeff:      0.265D+01 0.120D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=8.57D-04 DE=-6.73D-06 OVMax= 3.18D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.00D+00
 E= -2823.60992256285     Delta-E=       -0.000009858752 Rises=F Damp=F
 DIIS: error= 4.16D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60992256285     IErMin=18 ErrMin= 3.83D-05
 ErrMax= 4.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.876D-03 0.240D-02-0.905D-02-0.353D-02 0.958D-02 0.315D-01
 Coeff-Com:  0.169D-02-0.151D-01-0.183D-01 0.565D-01-0.422D-01-0.202D-01
 Coeff-Com: -0.593D-01-0.280D-01 0.175D+00 0.195D+00-0.683D+00 0.809D-01
 Coeff-Com: -0.254D+00 0.158D+01
 Coeff:      0.876D-03 0.240D-02-0.905D-02-0.353D-02 0.958D-02 0.315D-01
 Coeff:      0.169D-02-0.151D-01-0.183D-01 0.565D-01-0.422D-01-0.202D-01
 Coeff:     -0.593D-01-0.280D-01 0.175D+00 0.195D+00-0.683D+00 0.809D-01
 Coeff:     -0.254D+00 0.158D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=8.85D-04 DE=-9.86D-06 OVMax= 3.36D-03

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.51D-06    CP:  1.00D+00  1.89D+00
 E= -2823.60992704638     Delta-E=       -0.000004483533 Rises=F Damp=F
 DIIS: error= 5.59D-05 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60992704638     IErMin=17 ErrMin= 3.83D-05
 ErrMax= 5.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-03 0.100D-02-0.153D-02 0.143D-02 0.413D-02 0.222D-01
 Coeff-Com:  0.149D-01-0.471D-01 0.501D-02-0.142D-01 0.264D-01-0.279D-01
 Coeff-Com: -0.158D-01 0.423D-03 0.247D+00 0.349D+00-0.412D+00-0.893D+00
 Coeff-Com:  0.636D+00 0.110D+01
 Coeff:     -0.697D-03 0.100D-02-0.153D-02 0.143D-02 0.413D-02 0.222D-01
 Coeff:      0.149D-01-0.471D-01 0.501D-02-0.142D-01 0.264D-01-0.279D-01
 Coeff:     -0.158D-01 0.423D-03 0.247D+00 0.349D+00-0.412D+00-0.893D+00
 Coeff:      0.636D+00 0.110D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=6.18D-04 DE=-4.48D-06 OVMax= 2.15D-03

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.00D+00  2.50D+00  1.22D+00
 E= -2823.60992989525     Delta-E=       -0.000002848871 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60992989525     IErMin=20 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-03-0.201D-02-0.404D-02 0.343D-02 0.178D-01 0.219D-02
 Coeff-Com: -0.227D-01-0.903D-02 0.670D-02 0.235D-01-0.154D-01-0.195D-01
 Coeff-Com: -0.292D-01 0.928D-01 0.204D+00-0.738D-02-0.400D+00-0.231D+00
 Coeff-Com:  0.307D+00 0.108D+01
 Coeff:      0.693D-03-0.201D-02-0.404D-02 0.343D-02 0.178D-01 0.219D-02
 Coeff:     -0.227D-01-0.903D-02 0.670D-02 0.235D-01-0.154D-01-0.195D-01
 Coeff:     -0.292D-01 0.928D-01 0.204D+00-0.738D-02-0.400D+00-0.231D+00
 Coeff:      0.307D+00 0.108D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.41D-06 MaxDP=4.52D-04 DE=-2.85D-06 OVMax= 1.55D-03

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  1.00D+00  2.89D+00  1.34D+00  1.94D+00
 E= -2823.60993122390     Delta-E=       -0.000001328644 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993122390     IErMin=20 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 7.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.707D-03-0.340D-02-0.178D-01-0.115D-01 0.366D-01
 Coeff-Com: -0.686D-02 0.115D-01-0.128D-01 0.134D-01 0.810D-02-0.956D-04
 Coeff-Com: -0.157D+00-0.238D+00 0.294D+00 0.584D+00-0.435D+00-0.803D+00
 Coeff-Com: -0.270D-01 0.176D+01
 Coeff:      0.124D-02-0.707D-03-0.340D-02-0.178D-01-0.115D-01 0.366D-01
 Coeff:     -0.686D-02 0.115D-01-0.128D-01 0.134D-01 0.810D-02-0.956D-04
 Coeff:     -0.157D+00-0.238D+00 0.294D+00 0.584D+00-0.435D+00-0.803D+00
 Coeff:     -0.270D-01 0.176D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.33D-06 MaxDP=5.85D-04 DE=-1.33D-06 OVMax= 2.00D-03

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.08D-06    CP:  1.00D+00  3.00D+00  1.42D+00  3.00D+00  2.92D+00
 E= -2823.60993234841     Delta-E=       -0.000001124516 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993234841     IErMin=19 ErrMin= 1.81D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-02-0.221D-02-0.124D-01-0.388D-02 0.194D-01 0.146D-02
 Coeff-Com:  0.120D-02-0.727D-02 0.670D-02 0.484D-02-0.161D-01-0.827D-01
 Coeff-Com:  0.677D-01-0.890D-01 0.336D+00-0.110D+00-0.168D+00-0.452D+00
 Coeff-Com:  0.349D+00 0.115D+01
 Coeff:      0.313D-02-0.221D-02-0.124D-01-0.388D-02 0.194D-01 0.146D-02
 Coeff:      0.120D-02-0.727D-02 0.670D-02 0.484D-02-0.161D-01-0.827D-01
 Coeff:      0.677D-01-0.890D-01 0.336D+00-0.110D+00-0.168D+00-0.452D+00
 Coeff:      0.349D+00 0.115D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=2.61D-04 DE=-1.12D-06 OVMax= 9.28D-04

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  1.00D+00  3.00D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00
 E= -2823.60993296355     Delta-E=       -0.000000615139 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993296355     IErMin=20 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-02 0.109D-01 0.603D-02-0.180D-01-0.702D-02 0.175D-02
 Coeff-Com:  0.348D-02 0.688D-02 0.165D-01 0.130D-01 0.534D-01 0.153D+00
 Coeff-Com: -0.251D+00-0.248D+00 0.197D+00 0.513D+00-0.636D-01-0.138D+01
 Coeff-Com: -0.671D-01 0.206D+01
 Coeff:     -0.315D-02 0.109D-01 0.603D-02-0.180D-01-0.702D-02 0.175D-02
 Coeff:      0.348D-02 0.688D-02 0.165D-01 0.130D-01 0.534D-01 0.153D+00
 Coeff:     -0.251D+00-0.248D+00 0.197D+00 0.513D+00-0.636D-01-0.138D+01
 Coeff:     -0.671D-01 0.206D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.57D-06 MaxDP=6.70D-04 DE=-6.15D-07 OVMax= 2.31D-03

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.00D+00  3.00D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  3.00D+00
 E= -2823.60993396012     Delta-E=       -0.000000996568 Rises=F Damp=F
 DIIS: error= 9.55D-06 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993396012     IErMin=20 ErrMin= 9.55D-06
 ErrMax= 9.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 8.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-02-0.807D-02 0.581D-02-0.801D-02 0.810D-02-0.442D-02
 Coeff-Com:  0.364D-02 0.105D-01 0.497D-01 0.211D-01-0.180D+00 0.904D-01
 Coeff-Com: -0.105D+00 0.741D-01 0.435D-01 0.293D+00-0.248D+00-0.131D+01
 Coeff-Com:  0.408D+00 0.186D+01
 Coeff:     -0.239D-02-0.807D-02 0.581D-02-0.801D-02 0.810D-02-0.442D-02
 Coeff:      0.364D-02 0.105D-01 0.497D-01 0.211D-01-0.180D+00 0.904D-01
 Coeff:     -0.105D+00 0.741D-01 0.435D-01 0.293D+00-0.248D+00-0.131D+01
 Coeff:      0.408D+00 0.186D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.77D-06 MaxDP=8.97D-04 DE=-9.97D-07 OVMax= 3.07D-03

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.36D-06    CP:  1.00D+00  3.00D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00
 E= -2823.60993460553     Delta-E=       -0.000000645410 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993460553     IErMin=19 ErrMin= 9.55D-06
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 6.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-02 0.570D-02-0.613D-03 0.263D-02-0.497D-05-0.310D-02
 Coeff-Com: -0.125D-02 0.828D-03-0.799D-02 0.491D-01-0.311D-01 0.131D-02
 Coeff-Com: -0.692D-01 0.660D-01 0.200D+00 0.369D-01-0.657D+00-0.673D-01
 Coeff-Com:  0.588D+00 0.894D+00
 Coeff:     -0.698D-02 0.570D-02-0.613D-03 0.263D-02-0.497D-05-0.310D-02
 Coeff:     -0.125D-02 0.828D-03-0.799D-02 0.491D-01-0.311D-01 0.131D-02
 Coeff:     -0.692D-01 0.660D-01 0.200D+00 0.369D-01-0.657D+00-0.673D-01
 Coeff:      0.588D+00 0.894D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=1.78D-04 DE=-6.45D-07 OVMax= 6.29D-04

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00  3.00D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.81D+00  1.21D+00
 E= -2823.60993484802     Delta-E=       -0.000000242492 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993484802     IErMin=20 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 6.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-03-0.666D-03 0.180D-02 0.283D-02-0.461D-02-0.442D-02
 Coeff-Com: -0.906D-02-0.119D-01 0.816D-01-0.588D-01 0.667D-01-0.832D-01
 Coeff-Com: -0.237D-01 0.135D-01 0.173D+00 0.792D-01-0.125D+00-0.398D+00
 Coeff-Com:  0.135D+00 0.117D+01
 Coeff:      0.446D-03-0.666D-03 0.180D-02 0.283D-02-0.461D-02-0.442D-02
 Coeff:     -0.906D-02-0.119D-01 0.816D-01-0.588D-01 0.667D-01-0.832D-01
 Coeff:     -0.237D-01 0.135D-01 0.173D+00 0.792D-01-0.125D+00-0.398D+00
 Coeff:      0.135D+00 0.117D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.32D-04 DE=-2.42D-07 OVMax= 4.63D-04

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.00D+00  3.00D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.90D+00  1.36D+00  1.68D+00
 E= -2823.60993492891     Delta-E=       -0.000000080882 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993492891     IErMin=20 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 5.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.156D-02 0.230D-03 0.260D-02-0.356D-03-0.215D-02
 Coeff-Com:  0.732D-04-0.185D-01 0.888D-02 0.394D-01-0.358D-02-0.907D-01
 Coeff-Com: -0.810D-01 0.129D+00 0.266D+00-0.782D-01-0.282D+00-0.274D+00
 Coeff-Com:  0.185D+00 0.120D+01
 Coeff:     -0.141D-02 0.156D-02 0.230D-03 0.260D-02-0.356D-03-0.215D-02
 Coeff:      0.732D-04-0.185D-01 0.888D-02 0.394D-01-0.358D-02-0.907D-01
 Coeff:     -0.810D-01 0.129D+00 0.266D+00-0.782D-01-0.282D+00-0.274D+00
 Coeff:      0.185D+00 0.120D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=9.99D-07 MaxDP=9.84D-05 DE=-8.09D-08 OVMax= 3.37D-04

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  1.00D+00  3.00D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.48D+00  1.89D+00
                    CP:  2.15D+00
 E= -2823.60993497596     Delta-E=       -0.000000047052 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993497596     IErMin=20 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 1.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04-0.137D-02 0.244D-02-0.111D-02 0.103D-01 0.164D-01
 Coeff-Com: -0.984D-01 0.725D-01-0.506D-01 0.825D-01-0.699D-02-0.325D-01
 Coeff-Com: -0.113D+00 0.479D-01 0.612D-01 0.213D+00-0.189D+00-0.107D+01
 Coeff-Com:  0.228D+00 0.182D+01
 Coeff:     -0.159D-04-0.137D-02 0.244D-02-0.111D-02 0.103D-01 0.164D-01
 Coeff:     -0.984D-01 0.725D-01-0.506D-01 0.825D-01-0.699D-02-0.325D-01
 Coeff:     -0.113D+00 0.479D-01 0.612D-01 0.213D+00-0.189D+00-0.107D+01
 Coeff:      0.228D+00 0.182D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.31D-04 DE=-4.71D-08 OVMax= 4.52D-04

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  3.90D-07    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.63D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.60993503783     Delta-E=       -0.000000061868 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993503783     IErMin=20 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 7.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-02-0.564D-02-0.589D-02-0.130D-01 0.765D-02 0.522D-01
 Coeff-Com:  0.217D-02-0.765D-01-0.153D-01 0.124D+00 0.127D+00-0.197D+00
 Coeff-Com: -0.352D+00 0.815D-01 0.450D+00 0.471D+00-0.665D+00-0.151D+01
 Coeff-Com:  0.537D+00 0.198D+01
 Coeff:      0.499D-02-0.564D-02-0.589D-02-0.130D-01 0.765D-02 0.522D-01
 Coeff:      0.217D-02-0.765D-01-0.153D-01 0.124D+00 0.127D+00-0.197D+00
 Coeff:     -0.352D+00 0.815D-01 0.450D+00 0.471D+00-0.665D+00-0.151D+01
 Coeff:      0.537D+00 0.198D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=1.86D-04 DE=-6.19D-08 OVMax= 6.41D-04

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  8.79D-07    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.60993508989     Delta-E=       -0.000000052068 Rises=F Damp=F
 DIIS: error= 9.26D-07 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993508989     IErMin=20 ErrMin= 9.26D-07
 ErrMax= 9.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 4.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-03 0.407D-04-0.435D-02-0.252D-02 0.157D-01-0.419D-02
 Coeff-Com:  0.351D-04-0.132D-01 0.238D-02 0.229D-01 0.744D-02-0.336D-01
 Coeff-Com: -0.100D-01 0.144D-02 0.483D-01 0.185D+00-0.767D-01-0.472D+00
 Coeff-Com:  0.152D-01 0.132D+01
 Coeff:      0.581D-03 0.407D-04-0.435D-02-0.252D-02 0.157D-01-0.419D-02
 Coeff:      0.351D-04-0.132D-01 0.238D-02 0.229D-01 0.744D-02-0.336D-01
 Coeff:     -0.100D-01 0.144D-02 0.483D-01 0.185D+00-0.767D-01-0.472D+00
 Coeff:      0.152D-01 0.132D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.85D-07 MaxDP=6.93D-05 DE=-5.21D-08 OVMax= 2.40D-04

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2823.60993509703     Delta-E=       -0.000000007137 Rises=F Damp=F
 DIIS: error= 5.39D-07 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993509703     IErMin=20 ErrMin= 5.39D-07
 ErrMax= 5.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 9.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-03 0.843D-03-0.957D-03-0.234D-03-0.289D-02 0.693D-02
 Coeff-Com: -0.322D-02-0.944D-02-0.999D-03 0.222D-01 0.242D-01-0.951D-02
 Coeff-Com: -0.628D-01-0.380D-01 0.176D+00 0.151D+00-0.265D+00-0.253D+00
 Coeff-Com:  0.449D+00 0.815D+00
 Coeff:      0.210D-03 0.843D-03-0.957D-03-0.234D-03-0.289D-02 0.693D-02
 Coeff:     -0.322D-02-0.944D-02-0.999D-03 0.222D-01 0.242D-01-0.951D-02
 Coeff:     -0.628D-01-0.380D-01 0.176D+00 0.151D+00-0.265D+00-0.253D+00
 Coeff:      0.449D+00 0.815D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=1.68D-05 DE=-7.14D-09 OVMax= 5.82D-05

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  5.05D-08    CP:  1.00D+00  3.00D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00  1.29D+00
 E= -2823.60993509765     Delta-E=       -0.000000000619 Rises=F Damp=F
 DIIS: error= 4.11D-07 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993509765     IErMin=20 ErrMin= 4.11D-07
 ErrMax= 4.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02 0.416D-03-0.247D-02-0.266D-02 0.514D-02 0.183D-02
 Coeff-Com: -0.849D-02-0.113D-01 0.165D-01 0.243D-01-0.962D-02-0.262D-01
 Coeff-Com: -0.247D-01 0.168D-01 0.951D-01 0.900D-02-0.114D+00-0.114D+00
 Coeff-Com:  0.181D+00 0.961D+00
 Coeff:      0.143D-02 0.416D-03-0.247D-02-0.266D-02 0.514D-02 0.183D-02
 Coeff:     -0.849D-02-0.113D-01 0.165D-01 0.243D-01-0.962D-02-0.262D-01
 Coeff:     -0.247D-01 0.168D-01 0.951D-01 0.900D-02-0.114D+00-0.114D+00
 Coeff:      0.181D+00 0.961D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.76D-08 MaxDP=3.98D-06 DE=-6.19D-10 OVMax= 1.44D-05

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00  1.37D+00
                    CP:  1.25D+00
 E= -2823.60993509771     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993509771     IErMin=20 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 4.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-03-0.971D-03 0.195D-02 0.307D-03-0.134D-02 0.309D-03
 Coeff-Com:  0.119D-02-0.950D-03-0.855D-02 0.132D-02 0.138D-01 0.955D-02
 Coeff-Com: -0.311D-01-0.268D-01 0.568D-01 0.413D-01-0.141D+00-0.123D+00
 Coeff-Com:  0.178D+00 0.103D+01
 Coeff:     -0.434D-03-0.971D-03 0.195D-02 0.307D-03-0.134D-02 0.309D-03
 Coeff:      0.119D-02-0.950D-03-0.855D-02 0.132D-02 0.138D-01 0.955D-02
 Coeff:     -0.311D-01-0.268D-01 0.568D-01 0.413D-01-0.141D+00-0.123D+00
 Coeff:      0.178D+00 0.103D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=1.70D-06 DE=-6.28D-11 OVMax= 3.89D-06

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.39D+00
                    CP:  1.36D+00  1.37D+00
 E= -2823.60993509771     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.74D-07 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.60993509771     IErMin=20 ErrMin= 2.74D-07
 ErrMax= 2.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-02 0.182D-02-0.801D-03 0.102D-02 0.519D-03 0.604D-03
 Coeff-Com: -0.368D-02-0.120D-02 0.289D-02 0.435D-02-0.212D-02-0.137D-01
 Coeff-Com: -0.929D-02 0.165D-01 0.157D-01 0.816D-02-0.372D-01-0.201D+00
 Coeff-Com: -0.448D-01 0.126D+01
 Coeff:     -0.171D-02 0.182D-02-0.801D-03 0.102D-02 0.519D-03 0.604D-03
 Coeff:     -0.368D-02-0.120D-02 0.289D-02 0.435D-02-0.212D-02-0.137D-01
 Coeff:     -0.929D-02 0.165D-01 0.157D-01 0.816D-02-0.372D-01-0.201D+00
 Coeff:     -0.448D-01 0.126D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=8.29D-07 DE= 2.73D-12 OVMax= 3.43D-06

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  6.54D-09    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.40D+00
                    CP:  1.41D+00  1.54D+00  1.68D+00
 E= -2823.60993509777     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993509777     IErMin=20 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 9.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.791D-03 0.118D-02 0.544D-03-0.125D-02-0.161D-02 0.203D-02
 Coeff-Com:  0.591D-02-0.151D-02-0.867D-02-0.528D-02 0.201D-01 0.152D-01
 Coeff-Com: -0.359D-01-0.256D-01 0.919D-01 0.698D-01-0.183D+00-0.618D+00
 Coeff-Com:  0.270D+00 0.140D+01
 Coeff:     -0.791D-03 0.118D-02 0.544D-03-0.125D-02-0.161D-02 0.203D-02
 Coeff:      0.591D-02-0.151D-02-0.867D-02-0.528D-02 0.201D-01 0.152D-01
 Coeff:     -0.359D-01-0.256D-01 0.919D-01 0.698D-01-0.183D+00-0.618D+00
 Coeff:      0.270D+00 0.140D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.15D-06 DE=-6.00D-11 OVMax= 4.51D-06

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  6.18D-09    CP:  1.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00  1.39D+00
                    CP:  1.40D+00  1.58D+00  2.42D+00  2.40D+00
 E= -2823.60993509777     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.60993509777     IErMin=20 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 6.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.153D-02-0.584D-03-0.447D-03 0.351D-02-0.995D-04
 Coeff-Com: -0.277D-02-0.677D-03 0.211D-02 0.157D-02 0.403D-02-0.400D-02
 Coeff-Com: -0.601D-02-0.830D-02 0.257D-01 0.133D+00 0.468D-01-0.982D+00
 Coeff-Com:  0.184D+00 0.160D+01
 Coeff:      0.124D-02-0.153D-02-0.584D-03-0.447D-03 0.351D-02-0.995D-04
 Coeff:     -0.277D-02-0.677D-03 0.211D-02 0.157D-02 0.403D-02-0.400D-02
 Coeff:     -0.601D-02-0.830D-02 0.257D-01 0.133D+00 0.468D-01-0.982D+00
 Coeff:      0.184D+00 0.160D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=1.18D-06 DE= 1.82D-12 OVMax= 4.59D-06

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.60993509773     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 9.09D-08 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2823.60993509777     IErMin=20 ErrMin= 9.09D-08
 ErrMax= 9.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-03-0.123D-03-0.348D-03 0.887D-03 0.155D-02 0.244D-03
 Coeff-Com: -0.348D-02-0.258D-02 0.705D-02 0.148D-01-0.661D-02-0.174D-01
 Coeff-Com: -0.108D-01 0.147D-01 0.997D-01 0.636D-01-0.334D+00-0.383D+00
 Coeff-Com:  0.417D+00 0.114D+01
 Coeff:     -0.493D-03-0.123D-03-0.348D-03 0.887D-03 0.155D-02 0.244D-03
 Coeff:     -0.348D-02-0.258D-02 0.705D-02 0.148D-01-0.661D-02-0.174D-01
 Coeff:     -0.108D-01 0.147D-01 0.997D-01 0.636D-01-0.334D+00-0.383D+00
 Coeff:      0.417D+00 0.114D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=1.24D-06 DE= 3.64D-11 OVMax= 3.88D-06

 Cycle  42  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00
 E= -2823.60993509779     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  42 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60993509779     IErMin=20 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-03 0.642D-03-0.423D-03-0.197D-02-0.207D-03 0.268D-02
 Coeff-Com:  0.253D-02-0.377D-02-0.825D-02 0.540D-02 0.114D-01-0.125D-01
 Coeff-Com: -0.221D-01 0.746D-03 0.991D-01 0.940D-01-0.118D+00-0.237D+00
 Coeff-Com: -0.139D+00 0.133D+01
 Coeff:      0.238D-03 0.642D-03-0.423D-03-0.197D-02-0.207D-03 0.268D-02
 Coeff:      0.253D-02-0.377D-02-0.825D-02 0.540D-02 0.114D-01-0.125D-01
 Coeff:     -0.221D-01 0.746D-03 0.991D-01 0.940D-01-0.118D+00-0.237D+00
 Coeff:     -0.139D+00 0.133D+01
 Gap=     0.202 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.77D-09 MaxDP=3.33D-07 DE=-5.64D-11 OVMax= 1.28D-06

 Error on total polarization charges =  0.00870
 SCF Done:  E(UBHandHLYP) =  -2823.60993510     A.U. after   42 cycles
            NFock= 42  Conv=0.48D-08     -V/T= 2.0012
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7573 S= 0.9168
 <L.S>= 0.000000000000E+00
 KE= 2.820100429150D+03 PE=-1.017429999542D+04 EE= 2.782002875234D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7573,   after     0.7985
 Leave Link  502 at Wed Mar 31 19:25:23 2021, MaxMem=  4294967296 cpu:     10436.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.47017691D+02


 **** Warning!!: The largest beta MO coefficient is  0.41617354D+02

 Leave Link  801 at Wed Mar 31 19:25:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 19:25:25 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 19:25:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     233
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 19:32:28 2021, MaxMem=  4294967296 cpu:      6698.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.13D+02 3.64D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 8.49D+00 6.06D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 4.07D-01 1.33D-01.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 5.74D-03 5.98D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 7.97D-05 5.58D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 9.35D-07 7.22D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 9.51D-09 5.12D-06.
     47 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 7.83D-11 4.44D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 5.58D-13 3.97D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 6.72D-15 5.45D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.59D-14 1.37D-08.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.06D-15 2.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   710 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 20:08:32 2021, MaxMem=  4294967296 cpu:     34430.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     233
 Leave Link  701 at Wed Mar 31 20:08:45 2021, MaxMem=  4294967296 cpu:       195.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 20:08:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 20:14:24 2021, MaxMem=  4294967296 cpu:      5216.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.48473757D+00-3.19550604D+00 2.07556416D+00
 Polarizability= 1.58240703D+02-2.90108284D+00 1.57602633D+02
                -6.45635126D-01-1.72360099D+01 1.46700158D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001117273   -0.002438018    0.001791739
      2        6           0.000966045    0.000488751    0.000137735
      3        7          -0.008721270   -0.001959106    0.000372941
      4        1          -0.000937321    0.000085212    0.000103556
      5        1           0.000103397   -0.000067839   -0.000282294
      6        1          -0.000400686    0.000093205   -0.000218600
      7        1          -0.001184915   -0.000198037    0.000177884
      8        8          -0.000905477   -0.000008802   -0.000595540
      9        8          -0.000509262   -0.000615520   -0.000358182
     10        1          -0.000088845    0.000053975   -0.000317746
     11        1           0.000081725    0.000191299    0.000724418
     12        6           0.001466024   -0.000846899   -0.000012908
     13        6           0.002886187    0.000397362   -0.000684896
     14        7          -0.001371123   -0.000250675    0.001346639
     15        1          -0.000505292    0.000244610   -0.000338208
     16        1           0.000945450    0.000273251    0.001019429
     17        1           0.000575331    0.000010982    0.000341309
     18        1           0.000090058    0.000256852   -0.000326829
     19        1           0.000072198   -0.000097042   -0.000499453
     20        8           0.000597727    0.010054208    0.006979505
     21        1          -0.006023314   -0.005844158   -0.009345821
     22        8           0.077609478   -0.022714473    0.035428545
     23        1          -0.001289874    0.001585284    0.001020840
     24        8          -0.004517000    0.008271229    0.004076225
     25        1          -0.000880994   -0.000054859    0.000990788
     26        1           0.000176606    0.000827211   -0.000640828
     27        8          -0.001977079   -0.005662123   -0.007903040
     28        1          -0.000344031   -0.001066016   -0.000150771
     29        1           0.000648150    0.001211842    0.000505144
     30       29          -0.059438895    0.011969368   -0.028024778
     31       17           0.001759730    0.005808926   -0.005316804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077609478 RMS     0.011804990
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 31 20:14:25 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.331908584 RMS     0.047267175
 Search for a local minimum.
 Step number   3 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47267D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.30134  -0.06922  -0.05324  -0.02483  -0.00388
     Eigenvalues ---    0.00087   0.00090   0.00183   0.00290   0.00326
     Eigenvalues ---    0.00497   0.00651   0.00820   0.01039   0.01746
     Eigenvalues ---    0.02727   0.02929   0.03621   0.03915   0.04054
     Eigenvalues ---    0.04202   0.04374   0.04470   0.04697   0.04816
     Eigenvalues ---    0.05067   0.05132   0.05180   0.05345   0.05555
     Eigenvalues ---    0.05961   0.06593   0.06947   0.07528   0.07635
     Eigenvalues ---    0.08091   0.08293   0.08748   0.09225   0.09880
     Eigenvalues ---    0.10461   0.10764   0.11522   0.11575   0.12164
     Eigenvalues ---    0.12670   0.13154   0.13407   0.13757   0.14732
     Eigenvalues ---    0.14994   0.15844   0.17072   0.17252   0.17537
     Eigenvalues ---    0.20464   0.22264   0.22879   0.24310   0.25553
     Eigenvalues ---    0.29547   0.30889   0.32025   0.32164   0.33383
     Eigenvalues ---    0.34786   0.35050   0.35583   0.36407   0.36636
     Eigenvalues ---    0.37185   0.37439   0.41638   0.44397   0.45184
     Eigenvalues ---    0.45755   0.46551   0.46629   0.47035   0.48389
     Eigenvalues ---    0.55544   0.56087   0.56382   0.56513   0.56586
     Eigenvalues ---    0.71229   9.41071
 Eigenvalue     1 is  -3.01D-01 should be greater than     0.000000 Eigenvector:
                          D49       A39       D52       D57       D58
   1                    0.82452   0.23481   0.22628  -0.20636  -0.15606
                          A23       A43       D50       A47       A21
   1                   -0.14141  -0.11312   0.11051  -0.09936   0.09518
 Eigenvalue     2 is  -6.92D-02 should be greater than     0.000000 Eigenvector:
                          D52       D50       A45       A39       D51
   1                    0.52721   0.34803   0.28451  -0.28283   0.27361
                          A47       D49       D38       R29       D37
   1                   -0.25788  -0.24285  -0.21477   0.20767  -0.13249
 Eigenvalue     3 is  -5.32D-02 should be greater than     0.000000 Eigenvector:
                          D38       D37       D39       A38       R29
   1                   -0.57396  -0.40864  -0.35404   0.25040  -0.24036
                          A23       A21       A45       D49       R23
   1                    0.19773  -0.18926  -0.18103   0.17036  -0.15001
 Eigenvalue     4 is  -2.48D-02 should be greater than     0.000000 Eigenvector:
                          R29       D50       D52       D51       A45
   1                   -0.50956   0.28359   0.27883   0.25983  -0.25339
                          D38       D49       A56       D39       D37
   1                    0.24936  -0.19475   0.18258   0.17916   0.15408
 Eigenvalue     5 is  -3.88D-03 should be greater than     0.000000 Eigenvector:
                          A44       A48       D51       A43       A47
   1                   -0.35914   0.33653  -0.31923  -0.27320   0.26345
                          D59       D62       D60       D61       D50
   1                    0.25524  -0.25432   0.23055  -0.22963   0.19112
 RFO step:  Lambda=-3.05534996D-01 EMin=-3.01344991D-01
 I=     1 Eig=   -3.01D-01 Dot1=  1.09D-02
 I=     1 Stepn=  3.75D-01 RXN=   3.75D-01 EDone=F
 I=     2 Eig=   -6.92D-02 Dot1= -4.99D-05
 I=     2 Stepn= -1.88D-01 RXN=   4.19D-01 EDone=F
 I=     3 Eig=   -5.32D-02 Dot1=  2.62D-03
 I=     3 Stepn=  9.38D-02 RXN=   4.30D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.36D-02.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.30D-01 in eigenvector direction(s).  Step.Grad= -1.70D-03.
 Quintic linear search produced a step of -0.17226.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.13655764 RMS(Int)=  0.01814886
 Iteration  2 RMS(Cart)=  0.16026435 RMS(Int)=  0.00769591
 Iteration  3 RMS(Cart)=  0.02017419 RMS(Int)=  0.00015380
 Iteration  4 RMS(Cart)=  0.00028445 RMS(Int)=  0.00012894
 Iteration  5 RMS(Cart)=  0.00000005 RMS(Int)=  0.00012894
 ITry= 1 IFail=0 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89659   0.00059   0.00004   0.00048   0.00052   2.89711
    R2        2.79347   0.00013  -0.00007   0.00083   0.00076   2.79422
    R3        2.04502   0.00031   0.00001   0.00024   0.00025   2.04527
    R4        2.04168  -0.00020  -0.00001   0.00015   0.00015   2.04183
    R5        2.55525   0.00006   0.00008  -0.00038  -0.00030   2.55495
    R6        2.65607  -0.00003   0.00002   0.00149   0.00152   2.65758
    R7        2.05797   0.00008  -0.00003   0.00006   0.00003   2.05799
    R8        1.91027  -0.00018  -0.00006  -0.00089  -0.00095   1.90932
    R9        1.90844  -0.00020   0.00007  -0.00053  -0.00046   1.90798
   R10        3.82548   0.00885   0.00333   0.02826   0.03159   3.85707
   R11        1.80454  -0.00065  -0.00005  -0.00016  -0.00021   1.80433
   R12        2.90564   0.00177   0.00008   0.00138   0.00146   2.90709
   R13        2.61951   0.01072  -0.00082  -0.01117  -0.01199   2.60752
   R14        2.58496  -0.07233  -0.00473   0.01553   0.01079   2.59575
   R15        2.06548   0.00024   0.00027  -0.00080  -0.00053   2.06496
   R16        2.80769  -0.00058  -0.00040   0.00011  -0.00029   2.80740
   R17        2.03927  -0.00013  -0.00003   0.00022   0.00019   2.03946
   R18        2.04329  -0.00118   0.00000  -0.00506  -0.00505   2.03823
   R19        1.91635   0.00060   0.00020   0.00088   0.00108   1.91744
   R20        1.91611   0.00035   0.00002   0.00096   0.00099   1.91710
   R21        1.92106   0.00027   0.00005   0.00012   0.00017   1.92123
   R22        1.80104   0.08711   0.00262   0.00671   0.00933   1.81036
   R23        3.76902   0.08292   0.00460  -0.02324  -0.01864   3.75038
   R24        1.80819  -0.00066   0.00001  -0.00006  -0.00005   1.80814
   R25        1.80660  -0.00070   0.00001   0.00076   0.00077   1.80736
   R26        3.79912   0.01071   0.00153   0.00179   0.00332   3.80244
   R27        1.81068  -0.00036  -0.00001   0.00094   0.00093   1.81160
   R28        1.83625  -0.00125  -0.00009   0.00409   0.00400   1.84025
   R29        3.85255   0.00367   0.00157  -0.05654  -0.05496   3.79759
   R30        4.20552   0.00780   0.00804  -0.02633  -0.01829   4.18723
    A1        1.92606   0.00104  -0.00026  -0.00387  -0.00413   1.92192
    A2        1.88507  -0.00104   0.00004   0.00073   0.00078   1.88584
    A3        1.91056   0.00002  -0.00033   0.00068   0.00035   1.91091
    A4        1.92343   0.00049   0.00072   0.00195   0.00267   1.92610
    A5        1.91081  -0.00058  -0.00010   0.00133   0.00123   1.91204
    A6        1.90766   0.00006  -0.00008  -0.00081  -0.00089   1.90677
    A7        1.86950   0.00144   0.00005   0.00162   0.00167   1.87117
    A8        1.88681  -0.00063   0.00004  -0.00185  -0.00181   1.88501
    A9        1.89804   0.00000   0.00013   0.00192   0.00205   1.90009
   A10        1.96760   0.00014  -0.00017  -0.00090  -0.00107   1.96652
   A11        1.90294  -0.00069  -0.00001  -0.00085  -0.00086   1.90207
   A12        1.93658  -0.00020  -0.00002   0.00023   0.00021   1.93679
   A13        1.89179  -0.00156  -0.00001  -0.00385  -0.00386   1.88793
   A14        1.88949  -0.00170  -0.00051   0.00015  -0.00036   1.88913
   A15        2.07204   0.00379  -0.00093   0.00837   0.00743   2.07948
   A16        1.82171   0.00070  -0.00002   0.00074   0.00071   1.82243
   A17        1.89047  -0.00075   0.00018  -0.00146  -0.00128   1.88919
   A18        1.88249  -0.00078   0.00140  -0.00475  -0.00335   1.87913
   A19        1.93430  -0.00038  -0.00020   0.00113   0.00093   1.93523
   A20        1.93884  -0.01659   0.00030   0.02388   0.02414   1.96298
   A21        1.86747  -0.00886  -0.00036   0.02855   0.02828   1.89576
   A22        1.91079   0.00571  -0.00018  -0.01111  -0.01116   1.89962
   A23        2.01772   0.04499   0.00067  -0.03172  -0.03150   1.98622
   A24        1.87208  -0.00836  -0.00015  -0.00717  -0.00736   1.86472
   A25        1.85365  -0.01774  -0.00033  -0.00393  -0.00439   1.84927
   A26        1.89762  -0.00122  -0.00072  -0.00184  -0.00255   1.89506
   A27        1.94245   0.00009   0.00019  -0.00010   0.00008   1.94253
   A28        1.91741   0.00082   0.00030   0.00080   0.00109   1.91851
   A29        1.89901   0.00048   0.00014   0.00150   0.00164   1.90066
   A30        1.88031   0.00034   0.00038   0.00054   0.00092   1.88123
   A31        1.92565  -0.00052  -0.00029  -0.00089  -0.00118   1.92447
   A32        1.96062   0.00031  -0.00020   0.00279   0.00260   1.96322
   A33        1.93709  -0.00035   0.00005  -0.00507  -0.00502   1.93207
   A34        1.92494   0.00018   0.00001   0.00069   0.00070   1.92564
   A35        1.87199  -0.00005   0.00011   0.00157   0.00168   1.87367
   A36        1.87858   0.00001   0.00001  -0.00023  -0.00022   1.87836
   A37        1.88780  -0.00010   0.00003   0.00033   0.00035   1.88815
   A38        1.86546   0.32266   0.01174   0.03164   0.04338   1.90883
   A39        2.67841   0.33191   0.01892   0.14886   0.16778   2.84618
   A40        1.87960  -0.00106  -0.00020   0.00201   0.00181   1.88140
   A41        1.96619   0.00116   0.00155   0.00257   0.00411   1.97030
   A42        2.18955   0.00053  -0.00065  -0.01009  -0.01074   2.17881
   A43        1.90907  -0.05816  -0.00639  -0.02498  -0.03112   1.87796
   A44        2.11061  -0.06628  -0.00115   0.05266   0.05163   2.16224
   A45        1.65287   0.22989   0.01388  -0.05252  -0.03865   1.61422
   A46        1.87938   0.01802   0.00027  -0.01040  -0.00996   1.86941
   A47        1.92920  -0.03228  -0.00007   0.01646   0.01578   1.94498
   A48        1.97212  -0.07959  -0.00580   0.01602   0.01042   1.98254
   A49        1.57329   0.00049   0.00127  -0.00245  -0.00120   1.57209
   A50        1.54840  -0.00125   0.00049  -0.01052  -0.01005   1.53835
   A51        1.58348  -0.00136  -0.00044  -0.00906  -0.00951   1.57397
   A52        1.56955   0.00105  -0.00066   0.01894   0.01828   1.58783
   A53        3.11795  -0.00019  -0.00017   0.00842   0.00822   3.12618
   A54        3.15303  -0.00031  -0.00110   0.00988   0.00876   3.16180
   A55        3.09106  -0.00446   0.00360  -0.01600  -0.01243   3.07863
   A56        3.30393   0.00636  -0.00242   0.01200   0.00963   3.31357
    D1       -1.23378   0.00004   0.00120  -0.00066   0.00055  -1.23323
    D2        0.89106   0.00068   0.00105  -0.00185  -0.00080   0.89026
    D3        2.99518   0.00007   0.00112  -0.00155  -0.00043   2.99475
    D4        2.94582  -0.00053   0.00045  -0.00118  -0.00073   2.94509
    D5       -1.21253   0.00011   0.00029  -0.00237  -0.00208  -1.21460
    D6        0.89160  -0.00051   0.00037  -0.00207  -0.00170   0.88989
    D7        0.87036  -0.00001   0.00071  -0.00102  -0.00031   0.87005
    D8        2.99520   0.00063   0.00055  -0.00221  -0.00165   2.99354
    D9       -1.18387   0.00002   0.00063  -0.00191  -0.00128  -1.18515
   D10       -1.29606   0.00013  -0.00117  -0.00208  -0.00325  -1.29931
   D11        3.02087   0.00093  -0.00089  -0.00111  -0.00199   3.01888
   D12        0.86890   0.00063  -0.00165  -0.00106  -0.00271   0.86618
   D13        0.78438  -0.00019  -0.00082  -0.00239  -0.00321   0.78117
   D14       -1.18188   0.00061  -0.00054  -0.00141  -0.00195  -1.18383
   D15        2.94933   0.00031  -0.00130  -0.00137  -0.00268   2.94666
   D16        2.88313  -0.00017  -0.00053  -0.00134  -0.00187   2.88127
   D17        0.91688   0.00063  -0.00025  -0.00036  -0.00061   0.91627
   D18       -1.23509   0.00033  -0.00101  -0.00031  -0.00133  -1.23642
   D19        2.65987  -0.00082  -0.00007   0.00078   0.00071   2.66058
   D20       -1.56015   0.00063  -0.00009   0.00104   0.00096  -1.55920
   D21        0.57999  -0.00031  -0.00024  -0.00055  -0.00079   0.57920
   D22        1.31812  -0.00283   0.00120  -0.00517  -0.00394   1.31417
   D23       -1.66194   0.00345  -0.00112   0.00602   0.00488  -1.65706
   D24       -2.79947  -0.00274   0.00063  -0.00532  -0.00467  -2.80414
   D25        0.50366   0.00355  -0.00169   0.00587   0.00415   0.50781
   D26       -0.83732  -0.00267   0.00139  -0.00751  -0.00610  -0.84342
   D27        2.46581   0.00361  -0.00094   0.00368   0.00272   2.46853
   D28       -0.85820   0.01846  -0.00016  -0.00056  -0.00056  -0.85876
   D29       -2.94964   0.01859   0.00002  -0.00118  -0.00100  -2.95063
   D30        1.19555   0.01862   0.00005  -0.00053  -0.00032   1.19523
   D31       -3.07533  -0.02100  -0.00095   0.00313   0.00201  -3.07332
   D32        1.11642  -0.02086  -0.00077   0.00252   0.00157   1.11800
   D33       -1.02158  -0.02083  -0.00074   0.00317   0.00225  -1.01932
   D34        1.20615   0.00164  -0.00028  -0.00184  -0.00211   1.20404
   D35       -0.88529   0.00178  -0.00010  -0.00246  -0.00255  -0.88784
   D36       -3.02329   0.00181  -0.00007  -0.00181  -0.00187  -3.02516
   D37       -1.44183   0.01053  -0.00009  -0.01359  -0.01344  -1.45528
   D38        0.69024   0.01927   0.00018   0.02003   0.01974   0.70999
   D39        2.75376   0.01832   0.00005  -0.00939  -0.00910   2.74465
   D40       -1.23829   0.00014   0.00008  -0.00169  -0.00162  -1.23990
   D41        2.94922   0.00024   0.00004  -0.00207  -0.00202   2.94720
   D42        0.85738   0.00048  -0.00004   0.00035   0.00032   0.85769
   D43        0.87996  -0.00020  -0.00004  -0.00202  -0.00207   0.87789
   D44       -1.21573  -0.00010  -0.00008  -0.00240  -0.00248  -1.21820
   D45        2.97562   0.00014  -0.00016   0.00002  -0.00014   2.97548
   D46        2.96774  -0.00036  -0.00009  -0.00193  -0.00203   2.96571
   D47        0.87205  -0.00026  -0.00013  -0.00231  -0.00243   0.86962
   D48       -1.21979  -0.00002  -0.00021   0.00011  -0.00009  -1.21988
   D49       -0.80417  -0.11867  -0.01070   0.37070   0.36000  -0.44417
   D50        2.37646   0.03017  -0.00049  -0.02335  -0.02312   2.35334
   D51       -1.70968  -0.05896  -0.00714  -0.01760  -0.02468  -1.73436
   D52        0.39192  -0.01714  -0.00442  -0.01308  -0.01827   0.37364
   D53        3.11083   0.00272  -0.00078   0.00687   0.00606   3.11688
   D54       -0.08445  -0.00181   0.00279  -0.00773  -0.00491  -0.08936
   D55        0.76258   0.00229  -0.00178   0.01265   0.01084   0.77343
   D56       -2.43269  -0.00224   0.00179  -0.00195  -0.00012  -2.43281
   D57       -1.51062  -0.00304  -0.00265  -0.05591  -0.05870  -1.56932
   D58        1.68151   0.00143  -0.00625  -0.03991  -0.04628   1.63523
   D59        2.80506  -0.03264  -0.00190  -0.00945  -0.01124   2.79381
   D60       -0.28600  -0.02818  -0.00550   0.00655   0.00118  -0.28482
   D61        0.69761   0.02209   0.00167  -0.01889  -0.01721   0.68040
   D62       -2.39345   0.02655  -0.00192  -0.00289  -0.00478  -2.39823
         Item               Value     Threshold  Converged?
 Maximum Force            0.331909     0.000450     NO 
 RMS     Force            0.047267     0.000300     NO 
 Maximum Displacement     1.165891     0.001800     NO 
 RMS     Displacement     0.294258     0.001200     NO 
 Predicted change in Energy=-3.059714D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 20:14:35 2021, MaxMem=  4294967296 cpu:       152.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.768727   -0.675223    1.161271
      2          6           0       -3.286344   -0.782185   -0.277819
      3          7           0       -1.293259   -0.770305    1.179443
      4          1           0       -3.205118   -1.482217    1.735487
      5          1           0       -3.075402    0.270083    1.585301
      6          1           0       -1.037620   -1.734219    1.017074
      7          1           0       -0.975937   -0.580919    2.119044
      8          8           0       -2.940317    0.359901   -0.913325
      9          8           0       -2.710630   -1.924032   -0.863064
     10          1           0       -4.372350   -0.860631   -0.256538
     11          1           0       -3.275476   -2.277442   -1.546960
     12          6           0        2.370786   -1.024370    0.899655
     13          6           0        3.200720    0.141724    0.335731
     14          7           0        4.450130   -0.407052   -0.251516
     15          1           0        3.459103    0.848915    1.108947
     16          1           0        2.654295    0.633926   -0.453261
     17          1           0        5.096165   -0.742892    0.455160
     18          1           0        4.934299    0.302320   -0.791468
     19          1           0        4.237616   -1.185992   -0.869347
     20          8           0        2.231335   -2.057846   -0.003920
     21          1           0        1.506713   -1.863412   -0.599645
     22          8           0        1.176675   -0.528704    1.363584
     23          1           0        2.885280   -1.434074    1.772291
     24          8           0       -0.562954    2.001283    1.077586
     25          1           0       -0.141321    2.797874    0.756359
     26          1           0       -0.505546    2.004761    2.032271
     27          8           0       -0.169783   -1.140459   -1.377719
     28          1           0        0.027008   -0.847820   -2.269157
     29          1           0       -1.007649   -1.635194   -1.416996
     30         29           0       -0.205923    0.401566   -0.089569
     31         17           0        0.855347    1.691665   -1.545268
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.533085   0.000000
     3  N    1.478640   2.469036   0.000000
     4  H    1.082313   2.133083   2.114523   0.000000
     5  H    1.080487   2.150112   2.103131   1.763501   0.000000
     6  H    2.034452   2.764032   1.010369   2.297317   2.914217
     7  H    2.034777   3.335182   1.009658   2.434892   2.327410
     8  O    2.324838   1.352022   2.893068   3.237240   2.503886
     9  O    2.379251   1.406333   2.740778   2.681826   3.307822
    10  H    2.148527   1.089044   3.398677   2.391018   2.520508
    11  H    3.187228   1.961283   3.692414   3.378135   4.042397
    12  C    5.157997   5.783443   3.683484   5.656760   5.639741
    13  C    6.081382   6.581189   4.662562   6.755091   6.400594
    14  N    7.360692   7.745608   5.930102   7.981665   7.775991
    15  H    6.411833   7.077052   5.021134   7.087917   6.577364
    16  H    5.807732   6.109611   4.496751   6.603136   6.092417
    17  H    7.896816   8.414586   6.430402   8.431912   8.311308
    18  H    8.006584   8.307765   6.619478   8.707479   8.354961
    19  H    7.312533   7.557972   5.912776   7.890957   7.850203
    20  O    5.316948   5.669842   3.934574   5.736889   6.008854
    21  H    4.774097   4.924024   3.492832   5.272523   5.506502
    22  O    3.953302   4.762037   2.488544   4.499734   4.332133
    23  H    5.737333   6.535813   4.272264   6.090699   6.202325
    24  O    3.469311   4.123308   2.867999   4.421384   3.093092
    25  H    4.373741   4.876219   3.773308   5.353944   3.960517
    26  H    3.614269   4.564693   3.008122   4.419817   3.132579
    27  O    3.662981   3.324319   2.817497   4.361434   4.383120
    28  H    4.428743   3.866269   3.693502   5.185198   5.072623
    29  H    3.266558   2.686596   2.751563   3.845832   4.113328
    30  Cu   3.048284   3.305404   2.041071   3.984299   3.325114
    31  Cl   5.105038   4.987981   4.254626   6.109357   5.222273
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.596322   0.000000
     8  O    3.425206   3.733522   0.000000
     9  O    2.523868   3.702172   2.296003   0.000000
    10  H    3.675006   4.154185   1.992935   2.063978   0.000000
    11  H    3.446354   4.648188   2.733021   0.954810   2.208093
    12  C    3.483519   3.589444   5.780217   5.453197   6.843499
    13  C    4.684754   4.598573   6.270572   6.375619   7.662042
    14  N    5.786718   5.923849   7.459552   7.345183   8.834134
    15  H    5.186670   4.768050   6.729138   7.045827   8.131345
    16  H    4.626039   4.612070   5.620181   5.957644   7.186526
    17  H    6.238734   6.298029   8.226417   8.004927   9.495955
    18  H    6.563699   6.646960   7.875769   7.962833   9.394271
    19  H    5.629144   6.039680   7.342646   6.987337   8.637877
    20  O    3.439946   4.120058   5.780873   5.017873   6.716085
    21  H    3.017300   3.898667   4.981725   4.225997   5.973832
    22  O    2.544885   2.281926   4.787855   4.692126   5.790221
    23  H    4.006193   3.969522   6.660965   6.204786   7.557657
    24  O    3.766025   2.814774   3.508520   4.877164   4.947923
    25  H    4.627223   3.737610   4.070126   5.614292   5.684384
    26  H    3.910717   2.629551   4.160554   5.355444   5.329287
    27  O    2.615478   3.631848   3.184745   2.708277   4.358546
    28  H    3.566294   4.509262   3.478777   3.260367   4.837887
    29  H    2.436267   3.689996   2.822994   1.813950   3.642503
    30  Cu   2.545183   2.536960   2.856085   3.504320   4.356620
    31  Cl   4.678205   4.684593   4.071855   5.123949   5.958511
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.279839   0.000000
    13  C    7.165054   1.538368   0.000000
    14  N    8.053665   2.455596   1.485612   0.000000
    15  H    7.885589   2.176566   1.079233   2.100107   0.000000
    16  H    6.695851   2.158867   1.078587   2.085511   1.770432
    17  H    8.743437   2.775698   2.095118   1.014663   2.375133
    18  H    8.638654   3.345386   2.074046   1.014483   2.467093
    19  H    7.622137   2.576926   2.071280   1.016673   2.942886
    20  O    5.723125   1.379843   2.427587   2.776595   3.345916
    21  H    4.892663   1.923152   2.786604   3.302406   3.753377
    22  O    5.599196   1.373614   2.367005   3.652240   2.678088
    23  H    7.048660   1.092728   2.155538   2.756688   2.445677
    24  O    5.705568   4.218182   4.263044   5.718181   4.184003
    25  H    6.394297   4.576108   4.289673   5.689357   4.109235
    26  H    6.230624   4.328018   4.481692   5.965841   4.231661
    27  O    3.311601   3.413853   3.992517   4.811425   4.828036
    28  H    3.670394   3.945356   4.223397   4.881512   5.105857
    29  H    2.360596   4.141714   4.892837   5.714370   5.701145
    30  Cu   4.327035   3.106652   3.442907   4.728522   3.881878
    31  Cl   5.728656   3.956141   3.382491   4.358999   3.812431
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.946792   0.000000
    18  H    2.328683   1.634855   0.000000
    19  H    2.447884   1.639440   1.645146   0.000000
    20  O    2.761601   3.185453   3.673777   2.352501   0.000000
    21  H    2.752285   3.905425   4.059007   2.826566   0.958003
    22  O    2.614573   4.029083   4.410736   3.845435   2.306653
    23  H    3.046811   2.664692   3.713005   2.978022   1.992903
    24  O    3.816261   6.320089   6.049763   6.082330   5.045218
    25  H    3.736485   6.329218   5.863913   6.139153   5.457613
    26  H    4.247547   6.435530   6.361110   6.410763   5.304844
    27  O    3.460994   5.589965   5.336380   4.436855   2.914496
    28  H    3.520751   5.755803   5.252417   4.450062   3.384453
    29  H    4.414467   6.446527   6.281082   5.292873   3.558993
    30  Cu   2.892596   5.451481   5.188872   4.782618   3.463563
    31  Cl   2.355315   5.283305   4.374511   4.491940   4.281113
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.396797   0.000000
    23  H    2.776843   1.976377   0.000000
    24  O    4.693878   3.083656   4.916767   0.000000
    25  H    5.126631   3.629319   5.301114   0.956827   0.000000
    26  H    5.093028   3.113753   4.836411   0.956416   1.545845
    27  O    1.984615   3.114793   4.397974   4.006700   4.479460
    28  H    2.451168   3.823660   4.984648   4.434651   4.740587
    29  H    2.653707   3.705025   5.036555   4.432229   5.012592
    30  Cu   2.885035   2.211025   4.048658   2.012167   2.542058
    31  Cl   3.735914   3.673514   4.989696   2.997799   2.741265
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.651148   0.000000
    28  H    5.188749   0.958659   0.000000
    29  H    5.039724   0.973819   1.554559   0.000000
    30  Cu   2.676231   2.009597   2.523059   2.559925   0.000000
    31  Cl   3.840422   3.016602   2.767515   3.815127   2.215786
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.81D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.847195   -0.731799    1.136929
      2          6           0       -3.393657   -0.454248   -0.268310
      3          7           0       -1.378192   -0.893274    1.088636
      4          1           0       -3.313480   -1.636314    1.505482
      5          1           0       -3.099254    0.090743    1.790644
      6          1           0       -1.173619   -1.796712    0.685156
      7          1           0       -1.036058   -0.957917    2.036357
      8          8           0       -3.001964    0.793710   -0.610567
      9          8           0       -2.885429   -1.438658   -1.134573
     10          1           0       -4.481709   -0.487632   -0.235994
     11          1           0       -3.478602   -1.585470   -1.868232
     12          6           0        2.263433   -1.230748    0.649623
     13          6           0        3.140764    0.001315    0.368754
     14          7           0        4.351244   -0.438450   -0.371777
     15          1           0        3.447012    0.481673    1.285385
     16          1           0        2.606307    0.697999   -0.257614
     17          1           0        4.991572   -0.967745    0.210777
     18          1           0        4.860960    0.360980   -0.732717
     19          1           0        4.089849   -1.028928   -1.157037
     20          8           0        2.057517   -1.999576   -0.477527
     21          1           0        1.333542   -1.631254   -0.985433
     22          8           0        1.103456   -0.814102    1.255986
     23          1           0        2.771519   -1.867030    1.378354
     24          8           0       -0.512659    1.781488    1.656009
     25          1           0       -0.057369    2.613608    1.530288
     26          1           0       -0.439079    1.544665    2.579715
     27          8           0       -0.317757   -0.664281   -1.511620
     28          1           0       -0.121684   -0.167894   -2.307976
     29          1           0       -1.179751   -1.096280   -1.648244
     30         29           0       -0.255401    0.508571    0.119027
     31         17           0        0.844100    2.072426   -1.001313
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7628417      0.3351435      0.3026280
 Leave Link  202 at Wed Mar 31 20:14:35 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1739.4364865612 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2255
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.56%
 GePol: Cavity surface area                          =    294.219 Ang**2
 GePol: Cavity volume                                =    315.095 Ang**3
 Leave Link  301 at Wed Mar 31 20:14:35 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.39D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   484   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 20:14:37 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 20:14:37 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996563   -0.081565   -0.007028    0.012675 Ang=  -9.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7595 S= 0.9176
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41387777389    
 Leave Link  401 at Wed Mar 31 20:14:44 2021, MaxMem=  4294967296 cpu:        85.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15255075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    309.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.09D-15 for   1907   1340.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    136.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.38D-13 for   1818   1805.
 E= -2823.34635855125    
 DIIS: error= 1.04D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.34635855125     IErMin= 1 ErrMin= 1.04D-02
 ErrMax= 1.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-01 BMatP= 7.55D-01
 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.20D-03 MaxDP=7.61D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.20D-03    CP:  1.01D+00
 E= -2820.05883057024     Delta-E=        3.287527981010 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.60D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2823.34635855125     IErMin= 1 ErrMin= 1.04D-02
 ErrMax= 1.60D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D+01 BMatP= 7.55D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.985D+00 0.153D-01
 Coeff:      0.985D+00 0.153D-01
 Gap=    -0.019 Goal=   None    Shift=    0.000
 Gap=     0.047 Goal=   None    Shift=    0.000
 RMSDP=1.24D-02 MaxDP=1.64D+00 DE= 3.29D+00 OVMax= 6.52D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.19D-03    CP:  1.01D+00  6.52D-01
 E= -2823.59231152876     Delta-E=       -3.533480958521 Rises=F Damp=F
 DIIS: error= 8.70D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.59231152876     IErMin= 3 ErrMin= 8.70D-03
 ErrMax= 8.70D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-01 BMatP= 7.55D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-01 0.451D-01 0.919D+00
 Coeff:      0.364D-01 0.451D-01 0.919D+00
 Gap=     0.175 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.66D-04 MaxDP=4.20D-02 DE=-3.53D+00 OVMax= 5.22D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.94D-04    CP:  1.01D+00  6.95D-01  1.04D+00
 E= -2823.60914895368     Delta-E=       -0.016837424924 Rises=F Damp=F
 DIIS: error= 3.31D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.60914895368     IErMin= 4 ErrMin= 3.31D-03
 ErrMax= 3.31D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-02 BMatP= 1.54D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-01 0.252D-01 0.392D+00 0.633D+00
 Coeff:     -0.496D-01 0.252D-01 0.392D+00 0.633D+00
 Gap=     0.206 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.79D-04 MaxDP=3.78D-02 DE=-1.68D-02 OVMax= 3.77D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.18D-04    CP:  1.01D+00  7.02D-01  1.02D+00  6.97D-01
 E= -2823.61751359782     Delta-E=       -0.008364644137 Rises=F Damp=F
 DIIS: error= 1.28D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.61751359782     IErMin= 5 ErrMin= 1.28D-03
 ErrMax= 1.28D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-03 BMatP= 4.38D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.796D-02 0.195D-02-0.583D-02 0.213D+00 0.799D+00
 Coeff:     -0.796D-02 0.195D-02-0.583D-02 0.213D+00 0.799D+00
 Gap=     0.204 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.09D-02 DE=-8.36D-03 OVMax= 1.23D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.01D+00  7.01D-01  1.01D+00  7.70D-01  1.15D+00
 E= -2823.61884563220     Delta-E=       -0.001332034381 Rises=F Damp=F
 DIIS: error= 5.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.61884563220     IErMin= 6 ErrMin= 5.44D-04
 ErrMax= 5.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-04 BMatP= 4.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-02-0.582D-03 0.203D-01 0.459D-01 0.129D+00 0.811D+00
 Coeff:     -0.526D-02-0.582D-03 0.203D-01 0.459D-01 0.129D+00 0.811D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.64D-05 MaxDP=5.63D-03 DE=-1.33D-03 OVMax= 7.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.57D-05    CP:  1.01D+00  7.03D-01  1.02D+00  7.92D-01  1.09D+00
                    CP:  8.61D-01
 E= -2823.61925274327     Delta-E=       -0.000407111072 Rises=F Damp=F
 DIIS: error= 4.75D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.61925274327     IErMin= 7 ErrMin= 4.75D-04
 ErrMax= 4.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-04 BMatP= 7.39D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02-0.509D-03 0.114D-01-0.268D-01-0.148D+00 0.950D-01
 Coeff-Com:  0.107D+01
 Coeff:     -0.121D-02-0.509D-03 0.114D-01-0.268D-01-0.148D+00 0.950D-01
 Coeff:      0.107D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.32D-05 MaxDP=3.86D-03 DE=-4.07D-04 OVMax= 7.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  1.01D+00  7.04D-01  1.02D+00  8.09D-01  1.06D+00
                    CP:  9.37D-01  1.77D+00
 E= -2823.61961000889     Delta-E=       -0.000357265619 Rises=F Damp=F
 DIIS: error= 4.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.61961000889     IErMin= 8 ErrMin= 4.18D-04
 ErrMax= 4.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-04 BMatP= 2.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-02-0.914D-04-0.168D-01-0.303D-01-0.717D-01-0.365D+00
 Coeff-Com:  0.302D+00 0.118D+01
 Coeff:      0.311D-02-0.914D-04-0.168D-01-0.303D-01-0.717D-01-0.365D+00
 Coeff:      0.302D+00 0.118D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.93D-05 MaxDP=3.50D-03 DE=-3.57D-04 OVMax= 1.01D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.01D+00  7.04D-01  1.02D+00  8.20D-01  1.07D+00
                    CP:  1.05D+00  2.44D+00  1.73D+00
 E= -2823.61989580672     Delta-E=       -0.000285797828 Rises=F Damp=F
 DIIS: error= 3.36D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.61989580672     IErMin= 9 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-05 BMatP= 1.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-03 0.417D-04-0.141D-02 0.339D-02 0.226D-01-0.102D-01
 Coeff-Com: -0.306D+00-0.101D-01 0.130D+01
 Coeff:      0.463D-03 0.417D-04-0.141D-02 0.339D-02 0.226D-01-0.102D-01
 Coeff:     -0.306D+00-0.101D-01 0.130D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.67D-05 MaxDP=2.66D-03 DE=-2.86D-04 OVMax= 7.30D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  1.01D+00  7.05D-01  1.02D+00  8.24D-01  1.06D+00
                    CP:  1.15D+00  2.83D+00  2.37D+00  1.80D+00
 E= -2823.62004562041     Delta-E=       -0.000149813692 Rises=F Damp=F
 DIIS: error= 2.69D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.62004562041     IErMin=10 ErrMin= 2.69D-04
 ErrMax= 2.69D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-05 BMatP= 5.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02-0.811D-05 0.688D-02 0.963D-02 0.232D-01 0.127D+00
 Coeff-Com: -0.179D+00-0.416D+00 0.348D+00 0.108D+01
 Coeff:     -0.100D-02-0.811D-05 0.688D-02 0.963D-02 0.232D-01 0.127D+00
 Coeff:     -0.179D+00-0.416D+00 0.348D+00 0.108D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=1.88D-03 DE=-1.50D-04 OVMax= 6.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.66D-06    CP:  1.01D+00  7.05D-01  1.01D+00  8.24D-01  1.07D+00
                    CP:  1.21D+00  3.00D+00  2.79D+00  2.49D+00  1.87D+00
 E= -2823.62013625527     Delta-E=       -0.000090634861 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.62013625527     IErMin=11 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-05 BMatP= 3.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03-0.927D-05-0.781D-03-0.242D-02-0.641D-02-0.363D-02
 Coeff-Com:  0.208D+00 0.511D-01-0.945D+00-0.112D-01 0.171D+01
 Coeff:     -0.244D-03-0.927D-05-0.781D-03-0.242D-02-0.641D-02-0.363D-02
 Coeff:      0.208D+00 0.511D-01-0.945D+00-0.112D-01 0.171D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.96D-05 MaxDP=2.84D-03 DE=-9.06D-05 OVMax= 9.91D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.01D+00  7.06D-01  1.01D+00  8.22D-01  1.08D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00
 E= -2823.62024143688     Delta-E=       -0.000105181603 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.62024143688     IErMin=12 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-05 BMatP= 2.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.804D-03-0.586D-05-0.714D-02-0.547D-02-0.755D-02-0.816D-01
 Coeff-Com:  0.138D+00 0.309D+00-0.389D+00-0.792D+00 0.148D+00 0.169D+01
 Coeff:      0.804D-03-0.586D-05-0.714D-02-0.547D-02-0.755D-02-0.816D-01
 Coeff:      0.138D+00 0.309D+00-0.389D+00-0.792D+00 0.148D+00 0.169D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.89D-05 MaxDP=3.91D-03 DE=-1.05D-04 OVMax= 1.32D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  1.01D+00  7.06D-01  1.01D+00  8.21D-01  1.09D+00
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.62033401185     Delta-E=       -0.000092574971 Rises=F Damp=F
 DIIS: error= 8.00D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.62033401185     IErMin=13 ErrMin= 8.00D-05
 ErrMax= 8.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-06 BMatP= 1.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03-0.494D-05-0.781D-03 0.237D-03-0.593D-02-0.231D-01
 Coeff-Com: -0.351D-01 0.828D-01 0.273D+00-0.277D+00-0.737D+00 0.539D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.283D-03-0.494D-05-0.781D-03 0.237D-03-0.593D-02-0.231D-01
 Coeff:     -0.351D-01 0.828D-01 0.273D+00-0.277D+00-0.737D+00 0.539D+00
 Coeff:      0.118D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=3.03D-03 DE=-9.26D-05 OVMax= 1.04D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.43D-05    CP:  1.01D+00  7.07D-01  1.01D+00  8.21D-01  1.10D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00
 E= -2823.62038033477     Delta-E=       -0.000046322921 Rises=F Damp=F
 DIIS: error= 7.01D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.62038033477     IErMin=14 ErrMin= 7.01D-05
 ErrMax= 7.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-06 BMatP= 6.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-03-0.526D-05 0.222D-02 0.232D-02-0.133D-02 0.117D-01
 Coeff-Com: -0.358D-01-0.469D-01 0.133D+00 0.127D+00-0.165D+00-0.336D+00
 Coeff-Com:  0.255D+00 0.105D+01
 Coeff:     -0.201D-03-0.526D-05 0.222D-02 0.232D-02-0.133D-02 0.117D-01
 Coeff:     -0.358D-01-0.469D-01 0.133D+00 0.127D+00-0.165D+00-0.336D+00
 Coeff:      0.255D+00 0.105D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=1.49D-03 DE=-4.63D-05 OVMax= 5.45D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  1.01D+00  7.07D-01  1.01D+00  8.20D-01  1.10D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00  1.48D+00
 E= -2823.62039906087     Delta-E=       -0.000018726101 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.62039906087     IErMin=15 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-06 BMatP= 4.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.314D-05 0.274D-04 0.476D-03 0.361D-02 0.804D-02
 Coeff-Com:  0.106D-01-0.263D-01-0.109D+00 0.113D+00 0.273D+00-0.231D+00
 Coeff-Com: -0.440D+00 0.106D+00 0.129D+01
 Coeff:     -0.104D-03-0.314D-05 0.274D-04 0.476D-03 0.361D-02 0.804D-02
 Coeff:      0.106D-01-0.263D-01-0.109D+00 0.113D+00 0.273D+00-0.231D+00
 Coeff:     -0.440D+00 0.106D+00 0.129D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.46D-03 DE=-1.87D-05 OVMax= 5.15D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  1.01D+00  7.07D-01  1.00D+00  8.20D-01  1.10D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  1.88D+00  2.39D+00
 E= -2823.62041535832     Delta-E=       -0.000016297447 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.62041535832     IErMin=16 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-06 BMatP= 3.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03 0.188D-04-0.215D-02-0.230D-02 0.287D-03-0.443D-02
 Coeff-Com:  0.403D-01 0.294D-01-0.158D+00-0.762D-01 0.195D+00 0.254D+00
 Coeff-Com: -0.276D+00-0.947D+00 0.226D+00 0.172D+01
 Coeff:      0.172D-03 0.188D-04-0.215D-02-0.230D-02 0.287D-03-0.443D-02
 Coeff:      0.403D-01 0.294D-01-0.158D+00-0.762D-01 0.195D+00 0.254D+00
 Coeff:     -0.276D+00-0.947D+00 0.226D+00 0.172D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=2.17D-03 DE=-1.63D-05 OVMax= 8.16D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  1.01D+00  7.07D-01  1.00D+00  8.19D-01  1.10D+00
                    CP:  1.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  3.00D+00
                    CP:  2.95D+00
 E= -2823.62043890599     Delta-E=       -0.000023547674 Rises=F Damp=F
 DIIS: error= 5.30D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.62043890599     IErMin=17 ErrMin= 5.30D-05
 ErrMax= 5.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-06 BMatP= 2.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03 0.367D-04 0.155D-03-0.907D-03-0.875D-02 0.139D-01
 Coeff-Com: -0.156D-01-0.198D-01 0.206D+00-0.120D+00-0.489D+00 0.252D+00
 Coeff-Com:  0.956D+00 0.775D-01-0.297D+01-0.453D+00 0.357D+01
 Coeff:      0.179D-03 0.367D-04 0.155D-03-0.907D-03-0.875D-02 0.139D-01
 Coeff:     -0.156D-01-0.198D-01 0.206D+00-0.120D+00-0.489D+00 0.252D+00
 Coeff:      0.956D+00 0.775D-01-0.297D+01-0.453D+00 0.357D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=7.54D-05 MaxDP=6.42D-03 DE=-2.35D-05 OVMax= 2.65D-02

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.52D-05    CP:  1.01D+00  7.09D-01  1.00D+00  8.17D-01  1.09D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.62049301242     Delta-E=       -0.000054106431 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.62049301242     IErMin=18 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-06 BMatP= 2.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.328D-04-0.923D-04-0.124D-03-0.294D-02 0.729D-02
 Coeff-Com: -0.125D-02-0.105D-01 0.964D-01-0.952D-01-0.242D+00 0.145D+00
 Coeff-Com:  0.575D+00 0.166D+00-0.170D+01-0.622D+00 0.178D+01 0.911D+00
 Coeff:      0.102D-03 0.328D-04-0.923D-04-0.124D-03-0.294D-02 0.729D-02
 Coeff:     -0.125D-02-0.105D-01 0.964D-01-0.952D-01-0.242D+00 0.145D+00
 Coeff:      0.575D+00 0.166D+00-0.170D+01-0.622D+00 0.178D+01 0.911D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.66D-05 MaxDP=3.03D-03 DE=-5.41D-05 OVMax= 1.30D-02

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.73D-06    CP:  1.01D+00  7.09D-01  9.98D-01  8.15D-01  1.09D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00
 E= -2823.62050816215     Delta-E=       -0.000015149727 Rises=F Damp=F
 DIIS: error= 2.02D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.62050816215     IErMin=19 ErrMin= 2.02D-05
 ErrMax= 2.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-04 0.103D-04-0.710D-03-0.884D-03-0.527D-03 0.568D-03
 Coeff-Com:  0.168D-01 0.575D-02-0.183D-01-0.782D-01-0.286D-01 0.159D+00
 Coeff-Com:  0.148D+00-0.235D+00-0.562D+00 0.215D+00 0.422D+00-0.114D-01
 Coeff-Com:  0.968D+00
 Coeff:      0.932D-04 0.103D-04-0.710D-03-0.884D-03-0.527D-03 0.568D-03
 Coeff:      0.168D-01 0.575D-02-0.183D-01-0.782D-01-0.286D-01 0.159D+00
 Coeff:      0.148D+00-0.235D+00-0.562D+00 0.215D+00 0.422D+00-0.114D-01
 Coeff:      0.968D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=8.69D-04 DE=-1.51D-05 OVMax= 3.97D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.01D+00  7.09D-01  9.97D-01  8.15D-01  1.09D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00  1.38D+00
 E= -2823.62051150393     Delta-E=       -0.000003341778 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051150393     IErMin=19 ErrMin= 2.02D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-07 BMatP= 6.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04 0.143D-05-0.130D-03-0.760D-03-0.134D-02-0.614D-02
 Coeff-Com:  0.174D-02 0.175D-01 0.742D-02-0.339D-01-0.615D-01 0.971D-01
 Coeff-Com:  0.394D-01-0.204D+00 0.200D-01 0.373D+00-0.112D+00-0.885D+00
 Coeff-Com: -0.202D+00 0.195D+01
 Coeff:      0.312D-04 0.143D-05-0.130D-03-0.760D-03-0.134D-02-0.614D-02
 Coeff:      0.174D-02 0.175D-01 0.742D-02-0.339D-01-0.615D-01 0.971D-01
 Coeff:      0.394D-01-0.204D+00 0.200D-01 0.373D+00-0.112D+00-0.885D+00
 Coeff:     -0.202D+00 0.195D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=2.09D-03 DE=-3.34D-06 OVMax= 9.32D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.62051656042     Delta-E=       -0.000005056495 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051656042     IErMin=18 ErrMin= 2.02D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-07 BMatP= 3.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.143D-03 0.639D-04-0.275D-03-0.133D-02-0.441D-02
 Coeff-Com:  0.234D-02 0.113D-01 0.267D-02-0.165D-01-0.185D-02-0.137D-02
 Coeff-Com: -0.428D-02 0.549D-01 0.151D-01-0.227D-01-0.179D+00-0.427D+00
 Coeff-Com:  0.556D+00 0.102D+01
 Coeff:     -0.139D-04 0.143D-03 0.639D-04-0.275D-03-0.133D-02-0.441D-02
 Coeff:      0.234D-02 0.113D-01 0.267D-02-0.165D-01-0.185D-02-0.137D-02
 Coeff:     -0.428D-02 0.549D-01 0.151D-01-0.227D-01-0.179D+00-0.427D+00
 Coeff:      0.556D+00 0.102D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.63D-06 MaxDP=7.11D-04 DE=-5.06D-06 OVMax= 3.12D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.62D-06    CP:  1.00D+00
 E= -2823.62051752420     Delta-E=       -0.000000963775 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051752420     IErMin=20 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-08 BMatP= 1.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.235D-03 0.860D-03 0.149D-02 0.248D-02-0.262D-02
 Coeff-Com: -0.150D-01 0.484D-02 0.395D-01-0.256D-01-0.316D-01 0.460D-01
 Coeff-Com:  0.460D-01-0.961D-01-0.232D-01 0.366D+00 0.101D+00-0.911D+00
 Coeff-Com: -0.622D-01 0.156D+01
 Coeff:     -0.136D-03 0.235D-03 0.860D-03 0.149D-02 0.248D-02-0.262D-02
 Coeff:     -0.150D-01 0.484D-02 0.395D-01-0.256D-01-0.316D-01 0.460D-01
 Coeff:      0.460D-01-0.961D-01-0.232D-01 0.366D+00 0.101D+00-0.911D+00
 Coeff:     -0.622D-01 0.156D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.44D-06 MaxDP=4.48D-04 DE=-9.64D-07 OVMax= 1.94D-03

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.57D-07    CP:  1.00D+00  1.62D+00
 E= -2823.62051805571     Delta-E=       -0.000000531511 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051805571     IErMin=20 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-08 BMatP= 9.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.201D-03 0.132D-02 0.665D-02-0.412D-02-0.316D-01
 Coeff-Com:  0.185D-01 0.632D-01-0.294D-01-0.945D-01-0.180D-01 0.217D+00
 Coeff-Com:  0.644D-01-0.278D+00 0.146D+00 0.579D+00-0.640D+00-0.951D+00
 Coeff-Com:  0.885D-01 0.186D+01
 Coeff:     -0.129D-03 0.201D-03 0.132D-02 0.665D-02-0.412D-02-0.316D-01
 Coeff:      0.185D-01 0.632D-01-0.294D-01-0.945D-01-0.180D-01 0.217D+00
 Coeff:      0.644D-01-0.278D+00 0.146D+00 0.579D+00-0.640D+00-0.951D+00
 Coeff:      0.885D-01 0.186D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=4.07D-04 DE=-5.32D-07 OVMax= 1.77D-03

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.48D-07    CP:  1.00D+00  2.19D+00  2.56D+00
 E= -2823.62051842179     Delta-E=       -0.000000366080 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051842179     IErMin=20 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-08 BMatP= 5.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-03-0.679D-03-0.113D-02 0.318D-03-0.437D-02 0.104D-01
 Coeff-Com:  0.989D-02-0.990D-02-0.438D-01-0.143D-01 0.169D+00 0.690D-01
 Coeff-Com: -0.236D+00-0.136D+00 0.281D+00 0.233D+00-0.359D+00-0.799D+00
 Coeff-Com:  0.655D+00 0.118D+01
 Coeff:      0.355D-03-0.679D-03-0.113D-02 0.318D-03-0.437D-02 0.104D-01
 Coeff:      0.989D-02-0.990D-02-0.438D-01-0.143D-01 0.169D+00 0.690D-01
 Coeff:     -0.236D+00-0.136D+00 0.281D+00 0.233D+00-0.359D+00-0.799D+00
 Coeff:      0.655D+00 0.118D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=1.69D-04 DE=-3.66D-07 OVMax= 7.22D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.40D-07    CP:  1.00D+00  2.44D+00  3.00D+00  1.82D+00
 E= -2823.62051850940     Delta-E=       -0.000000087611 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051850940     IErMin=20 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.66D-09 BMatP= 2.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-03-0.942D-03 0.149D-02-0.104D-02 0.210D-02 0.527D-02
 Coeff-Com: -0.145D-02-0.241D-01-0.183D-01 0.796D-01 0.465D-01-0.936D-01
 Coeff-Com: -0.124D+00-0.656D-02 0.290D+00 0.950D-01-0.324D+00-0.308D+00
 Coeff-Com:  0.485D+00 0.898D+00
 Coeff:     -0.781D-03-0.942D-03 0.149D-02-0.104D-02 0.210D-02 0.527D-02
 Coeff:     -0.145D-02-0.241D-01-0.183D-01 0.796D-01 0.465D-01-0.936D-01
 Coeff:     -0.124D+00-0.656D-02 0.290D+00 0.950D-01-0.324D+00-0.308D+00
 Coeff:      0.485D+00 0.898D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=7.98D-07 MaxDP=5.95D-05 DE=-8.76D-08 OVMax= 2.09D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  2.51D+00  3.00D+00  2.20D+00  1.49D+00
 E= -2823.62051852089     Delta-E=       -0.000000011491 Rises=F Damp=F
 DIIS: error= 7.74D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852089     IErMin=20 ErrMin= 7.74D-07
 ErrMax= 7.74D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-10 BMatP= 5.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-03 0.479D-04 0.905D-03-0.658D-03-0.420D-03-0.121D-02
 Coeff-Com:  0.133D-02 0.424D-02-0.214D-02 0.414D-03 0.717D-02-0.188D-01
 Coeff-Com: -0.342D-01 0.311D-01 0.426D-01 0.558D-01-0.109D+00-0.673D-01
 Coeff-Com:  0.154D-01 0.108D+01
 Coeff:     -0.125D-03 0.479D-04 0.905D-03-0.658D-03-0.420D-03-0.121D-02
 Coeff:      0.133D-02 0.424D-02-0.214D-02 0.414D-03 0.717D-02-0.188D-01
 Coeff:     -0.342D-01 0.311D-01 0.426D-01 0.558D-01-0.109D+00-0.673D-01
 Coeff:      0.154D-01 0.108D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=1.31D-05 DE=-1.15D-08 OVMax= 4.01D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  2.51D+00  3.00D+00  2.25D+00  1.61D+00
                    CP:  1.34D+00
 E= -2823.62051852266     Delta-E=       -0.000000001767 Rises=F Damp=F
 DIIS: error= 5.57D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852266     IErMin=20 ErrMin= 5.57D-07
 ErrMax= 5.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-10 BMatP= 8.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-04 0.477D-03-0.645D-03-0.125D-02 0.707D-03 0.346D-02
 Coeff-Com:  0.304D-02-0.104D-01-0.995D-02 0.112D-01 0.208D-01 0.905D-02
 Coeff-Com: -0.383D-01-0.228D-01 0.351D-01 0.567D-01-0.703D-01-0.175D+00
 Coeff-Com:  0.135D-01 0.117D+01
 Coeff:      0.443D-04 0.477D-03-0.645D-03-0.125D-02 0.707D-03 0.346D-02
 Coeff:      0.304D-02-0.104D-01-0.995D-02 0.112D-01 0.208D-01 0.905D-02
 Coeff:     -0.383D-01-0.228D-01 0.351D-01 0.567D-01-0.703D-01-0.175D+00
 Coeff:      0.135D-01 0.117D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=8.45D-06 DE=-1.77D-09 OVMax= 3.49D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.02D-08    CP:  1.00D+00  2.52D+00  3.00D+00  2.32D+00  1.67D+00
                    CP:  1.48D+00  1.22D+00
 E= -2823.62051852395     Delta-E=       -0.000000001291 Rises=F Damp=F
 DIIS: error= 5.24D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852395     IErMin=20 ErrMin= 5.24D-07
 ErrMax= 5.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-10 BMatP= 4.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-03 0.158D-03 0.280D-03 0.637D-03-0.858D-03-0.252D-02
 Coeff-Com:  0.166D-02 0.206D-02-0.226D-02 0.320D-02 0.103D-01-0.114D-01
 Coeff-Com: -0.211D-01-0.840D-02 0.489D-01 0.134D-01-0.556D-01-0.305D+00
 Coeff-Com:  0.290D+00 0.104D+01
 Coeff:     -0.293D-03 0.158D-03 0.280D-03 0.637D-03-0.858D-03-0.252D-02
 Coeff:      0.166D-02 0.206D-02-0.226D-02 0.320D-02 0.103D-01-0.114D-01
 Coeff:     -0.211D-01-0.840D-02 0.489D-01 0.134D-01-0.556D-01-0.305D+00
 Coeff:      0.290D+00 0.104D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=8.96D-08 MaxDP=8.10D-06 DE=-1.29D-09 OVMax= 3.40D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  2.52D+00  3.00D+00  2.33D+00  1.70D+00
                    CP:  1.64D+00  1.64D+00  1.50D+00
 E= -2823.62051852482     Delta-E=       -0.000000000873 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852482     IErMin=20 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-10 BMatP= 3.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-04-0.236D-04-0.142D-04-0.721D-03-0.149D-02 0.456D-02
 Coeff-Com:  0.403D-02-0.460D-02-0.122D-01-0.685D-02 0.257D-01 0.135D-01
 Coeff-Com: -0.242D-01-0.336D-01 0.478D-01 0.100D+00-0.678D-01-0.622D+00
 Coeff-Com:  0.105D+00 0.147D+01
 Coeff:      0.807D-04-0.236D-04-0.142D-04-0.721D-03-0.149D-02 0.456D-02
 Coeff:      0.403D-02-0.460D-02-0.122D-01-0.685D-02 0.257D-01 0.135D-01
 Coeff:     -0.242D-01-0.336D-01 0.478D-01 0.100D+00-0.678D-01-0.622D+00
 Coeff:      0.105D+00 0.147D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.26D-05 DE=-8.73D-10 OVMax= 5.28D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00  2.52D+00  3.00D+00  2.35D+00  1.74D+00
                    CP:  1.79D+00  2.21D+00  2.34D+00  2.47D+00
 E= -2823.62051852611     Delta-E=       -0.000000001291 Rises=F Damp=F
 DIIS: error= 4.38D-07 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852611     IErMin=20 ErrMin= 4.38D-07
 ErrMax= 4.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-10 BMatP= 2.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-03-0.149D-02 0.227D-03 0.333D-02 0.291D-03-0.518D-02
 Coeff-Com:  0.272D-02-0.303D-02-0.202D-01 0.225D-01 0.442D-01 0.837D-02
 Coeff-Com: -0.100D+00-0.118D-01 0.144D+00 0.407D+00-0.644D+00-0.136D+01
 Coeff-Com:  0.241D+00 0.227D+01
 Coeff:      0.545D-03-0.149D-02 0.227D-03 0.333D-02 0.291D-03-0.518D-02
 Coeff:      0.272D-02-0.303D-02-0.202D-01 0.225D-01 0.442D-01 0.837D-02
 Coeff:     -0.100D+00-0.118D-01 0.144D+00 0.407D+00-0.644D+00-0.136D+01
 Coeff:      0.241D+00 0.227D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=3.04D-07 MaxDP=2.98D-05 DE=-1.29D-09 OVMax= 1.25D-04

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00  2.53D+00  3.00D+00  2.41D+00  1.83D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.62051852855     Delta-E=       -0.000000002437 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051852855     IErMin=20 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-10 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-03 0.184D-02 0.323D-02-0.720D-02-0.736D-02 0.924D-02
 Coeff-Com:  0.133D-01-0.206D-02-0.229D-01 0.862D-03 0.363D-01 0.124D-01
 Coeff-Com: -0.813D-01-0.814D-01 0.233D+00 0.595D+00-0.730D+00-0.181D+01
 Coeff-Com:  0.993D+00 0.184D+01
 Coeff:     -0.691D-03 0.184D-02 0.323D-02-0.720D-02-0.736D-02 0.924D-02
 Coeff:      0.133D-01-0.206D-02-0.229D-01 0.862D-03 0.363D-01 0.124D-01
 Coeff:     -0.813D-01-0.814D-01 0.233D+00 0.595D+00-0.730D+00-0.181D+01
 Coeff:      0.993D+00 0.184D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.52D-07 MaxDP=4.52D-05 DE=-2.44D-09 OVMax= 1.89D-04

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.00D+00  2.53D+00  3.00D+00  2.49D+00  1.96D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.62051853088     Delta-E=       -0.000000002333 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853088     IErMin=20 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.71D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-03-0.620D-04-0.452D-02-0.130D-02 0.607D-02 0.726D-02
 Coeff-Com:  0.278D-02-0.199D-01-0.131D-01 0.158D-01 0.332D-01-0.189D-01
 Coeff-Com: -0.687D-01-0.635D-01 0.440D+00 0.272D+00-0.766D+00-0.520D+00
 Coeff-Com:  0.666D+00 0.103D+01
 Coeff:      0.874D-03-0.620D-04-0.452D-02-0.130D-02 0.607D-02 0.726D-02
 Coeff:      0.278D-02-0.199D-01-0.131D-01 0.158D-01 0.332D-01-0.189D-01
 Coeff:     -0.687D-01-0.635D-01 0.440D+00 0.272D+00-0.766D+00-0.520D+00
 Coeff:      0.666D+00 0.103D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=2.01D-05 DE=-2.33D-09 OVMax= 8.41D-05

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  2.53D+00  3.00D+00  2.51D+00  2.02D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00
 E= -2823.62051853145     Delta-E=       -0.000000000566 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853145     IErMin=19 ErrMin= 1.76D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-11 BMatP= 5.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-03 0.152D-02 0.901D-03-0.215D-02-0.267D-02 0.158D-02
 Coeff-Com:  0.450D-02-0.201D-02-0.942D-02 0.152D-02 0.206D-01 0.924D-02
 Coeff-Com: -0.954D-01-0.931D-01 0.324D+00 0.460D+00-0.459D+00-0.522D+00
 Coeff-Com:  0.143D+00 0.122D+01
 Coeff:     -0.422D-03 0.152D-02 0.901D-03-0.215D-02-0.267D-02 0.158D-02
 Coeff:      0.450D-02-0.201D-02-0.942D-02 0.152D-02 0.206D-01 0.924D-02
 Coeff:     -0.954D-01-0.931D-01 0.324D+00 0.460D+00-0.459D+00-0.522D+00
 Coeff:      0.143D+00 0.122D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=9.27D-08 MaxDP=9.50D-06 DE=-5.66D-10 OVMax= 3.97D-05

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  2.53D+00  3.00D+00  2.53D+00  2.05D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.46D+00
 E= -2823.62051853163     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853163     IErMin=18 ErrMin= 1.76D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-11 BMatP= 2.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02 0.595D-03-0.247D-02-0.313D-02 0.371D-03 0.834D-02
 Coeff-Com:  0.270D-02-0.962D-02-0.474D-02 0.660D-02 0.142D-01-0.946D-02
 Coeff-Com: -0.993D-01-0.484D-01 0.213D+00 0.158D+00-0.237D+00-0.311D+00
 Coeff-Com: -0.216D-01 0.134D+01
 Coeff:      0.120D-02 0.595D-03-0.247D-02-0.313D-02 0.371D-03 0.834D-02
 Coeff:      0.270D-02-0.962D-02-0.474D-02 0.660D-02 0.142D-01-0.946D-02
 Coeff:     -0.993D-01-0.484D-01 0.213D+00 0.158D+00-0.237D+00-0.311D+00
 Coeff:     -0.216D-01 0.134D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=4.91D-06 DE=-1.77D-10 OVMax= 2.06D-05

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  9.41D-09    CP:  1.00D+00  2.53D+00  3.00D+00  2.53D+00  2.07D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  1.69D+00  2.11D+00
 E= -2823.62051853168     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853168     IErMin=17 ErrMin= 1.76D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-11 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-03 0.296D-03 0.154D-02-0.157D-02-0.165D-02 0.351D-02
 Coeff-Com:  0.540D-02-0.797D-02-0.939D-02 0.990D-02 0.786D-01-0.695D-02
 Coeff-Com: -0.326D+00-0.185D+00 0.470D+00 0.249D+00-0.260D+00-0.112D+01
 Coeff-Com:  0.366D+00 0.173D+01
 Coeff:     -0.422D-03 0.296D-03 0.154D-02-0.157D-02-0.165D-02 0.351D-02
 Coeff:      0.540D-02-0.797D-02-0.939D-02 0.990D-02 0.786D-01-0.695D-02
 Coeff:     -0.326D+00-0.185D+00 0.470D+00 0.249D+00-0.260D+00-0.112D+01
 Coeff:      0.366D+00 0.173D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=7.14D-08 MaxDP=7.00D-06 DE=-5.46D-11 OVMax= 2.94D-05

 Cycle  36  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  2.53D+00  3.00D+00  2.54D+00  2.09D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  2.01D+00  3.00D+00  2.49D+00
 E= -2823.62051853183     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  36 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853183     IErMin=16 ErrMin= 1.76D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-04 0.215D-02 0.344D-03-0.539D-02-0.255D-02 0.668D-02
 Coeff-Com:  0.283D-02-0.519D-02-0.748D-02 0.306D-01 0.136D-01-0.256D-01
 Coeff-Com: -0.633D-01-0.256D-01 0.115D+00 0.555D-01-0.500D-01-0.586D+00
 Coeff-Com:  0.708D-01 0.147D+01
 Coeff:      0.794D-04 0.215D-02 0.344D-03-0.539D-02-0.255D-02 0.668D-02
 Coeff:      0.283D-02-0.519D-02-0.748D-02 0.306D-01 0.136D-01-0.256D-01
 Coeff:     -0.633D-01-0.256D-01 0.115D+00 0.555D-01-0.500D-01-0.586D+00
 Coeff:      0.708D-01 0.147D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=4.97D-06 DE=-1.49D-10 OVMax= 2.09D-05

 Cycle  37  Pass 1  IDiag  1:
 RMSU=  7.98D-09    CP:  1.00D+00  2.52D+00  3.00D+00  2.55D+00  2.11D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00
 E= -2823.62051853190     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  37 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62051853190     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-12 BMatP= 6.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-02 0.746D-03-0.323D-02-0.298D-02 0.269D-02 0.609D-02
 Coeff-Com: -0.401D-03-0.134D-01-0.288D-01 0.228D-01 0.208D+00 0.310D-01
 Coeff-Com: -0.323D+00-0.311D-01 0.218D+00 0.514D+00-0.527D+00-0.859D+00
 Coeff-Com:  0.783D+00 0.100D+01
 Coeff:      0.104D-02 0.746D-03-0.323D-02-0.298D-02 0.269D-02 0.609D-02
 Coeff:     -0.401D-03-0.134D-01-0.288D-01 0.228D-01 0.208D+00 0.310D-01
 Coeff:     -0.323D+00-0.311D-01 0.218D+00 0.514D+00-0.527D+00-0.859D+00
 Coeff:      0.783D+00 0.100D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=2.65D-06 DE=-7.00D-11 OVMax= 1.11D-05

 Cycle  38  Pass 1  IDiag  1:
 RMSU=  6.19D-09    CP:  1.00D+00  2.52D+00  3.00D+00  2.55D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00
 E= -2823.62051853185     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 8.85D-08 at cycle  38 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.62051853190     IErMin=20 ErrMin= 8.85D-08
 ErrMax= 8.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-12 BMatP= 3.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.136D-02-0.187D-02-0.225D-04 0.480D-02 0.463D-03
 Coeff-Com: -0.691D-02-0.280D-01 0.885D-02 0.129D+00 0.297D-01-0.157D+00
 Coeff-Com: -0.508D-01 0.841D-01 0.129D+00 0.138D+00-0.273D+00-0.398D+00
 Coeff-Com:  0.119D+00 0.127D+01
 Coeff:      0.105D-02-0.136D-02-0.187D-02-0.225D-04 0.480D-02 0.463D-03
 Coeff:     -0.691D-02-0.280D-01 0.885D-02 0.129D+00 0.297D-01-0.157D+00
 Coeff:     -0.508D-01 0.841D-01 0.129D+00 0.138D+00-0.273D+00-0.398D+00
 Coeff:      0.119D+00 0.127D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.37D-06 DE= 4.64D-11 OVMax= 5.72D-06

 Cycle  39  Pass 1  IDiag  1:
 RMSU=  5.64D-09    CP:  1.00D+00  2.52D+00  3.00D+00  2.56D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.43D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.88D+00
 E= -2823.62051853188     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  39 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2823.62051853190     IErMin=20 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.10D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-03 0.475D-03 0.634D-03-0.150D-02-0.667D-04 0.384D-02
 Coeff-Com:  0.111D-01-0.302D-01-0.496D-01 0.422D-01 0.801D-01-0.374D-01
 Coeff-Com: -0.752D-01-0.123D+00 0.232D+00 0.269D+00-0.340D+00-0.450D+00
 Coeff-Com:  0.367D-01 0.143D+01
 Coeff:     -0.346D-03 0.475D-03 0.634D-03-0.150D-02-0.667D-04 0.384D-02
 Coeff:      0.111D-01-0.302D-01-0.496D-01 0.422D-01 0.801D-01-0.374D-01
 Coeff:     -0.752D-01-0.123D+00 0.232D+00 0.269D+00-0.340D+00-0.450D+00
 Coeff:      0.367D-01 0.143D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.06D-06 DE=-3.18D-11 OVMax= 4.59D-06

 Cycle  40  Pass 1  IDiag  1:
 RMSU=  2.88D-09    CP:  1.00D+00  2.53D+00  3.00D+00  2.56D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  2.39D+00  1.68D+00
 E= -2823.62051853186     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.02D-08 at cycle  40 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2823.62051853190     IErMin=20 ErrMin= 3.02D-08
 ErrMax= 3.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-13 BMatP= 7.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-04-0.114D-03-0.179D-03 0.663D-04 0.253D-03 0.524D-02
 Coeff-Com:  0.126D-01-0.355D-01-0.371D-01 0.481D-01 0.413D-01-0.363D-01
 Coeff-Com: -0.845D-01-0.902D-02 0.109D+00 0.167D+00-0.807D-01-0.602D+00
 Coeff-Com:  0.169D-01 0.148D+01
 Coeff:      0.547D-04-0.114D-03-0.179D-03 0.663D-04 0.253D-03 0.524D-02
 Coeff:      0.126D-01-0.355D-01-0.371D-01 0.481D-01 0.413D-01-0.363D-01
 Coeff:     -0.845D-01-0.902D-02 0.109D+00 0.167D+00-0.807D-01-0.602D+00
 Coeff:      0.169D-01 0.148D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.09D-06 DE= 2.55D-11 OVMax= 4.73D-06

 Cycle  41  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.62051853188     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  41 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2823.62051853190     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-14 BMatP= 2.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04 0.278D-03-0.265D-03-0.140D-02-0.212D-02 0.838D-02
 Coeff-Com:  0.454D-02-0.925D-02-0.117D-01 0.867D-02 0.143D-01 0.333D-01
 Coeff-Com: -0.655D-01-0.697D-01 0.133D+00 0.112D+00-0.137D+00-0.401D+00
 Coeff-Com:  0.248D+00 0.114D+01
 Coeff:      0.155D-04 0.278D-03-0.265D-03-0.140D-02-0.212D-02 0.838D-02
 Coeff:      0.454D-02-0.925D-02-0.117D-01 0.867D-02 0.143D-01 0.333D-01
 Coeff:     -0.655D-01-0.697D-01 0.133D+00 0.112D+00-0.137D+00-0.401D+00
 Coeff:      0.248D+00 0.114D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=6.07D-09 MaxDP=4.79D-07 DE=-2.09D-11 OVMax= 2.03D-06

 Error on total polarization charges =  0.00871
 SCF Done:  E(UBHandHLYP) =  -2823.62051853     A.U. after   41 cycles
            NFock= 41  Conv=0.61D-08     -V/T= 2.0013
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7616 S= 0.9183
 <L.S>= 0.000000000000E+00
 KE= 2.819863064265D+03 PE=-1.015486392901D+04 EE= 2.771943859653D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7616,   after     0.7984
 Leave Link  502 at Wed Mar 31 20:25:33 2021, MaxMem=  4294967296 cpu:     10258.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.47914880D+02


 **** Warning!!: The largest beta MO coefficient is  0.42121851D+02

 Leave Link  801 at Wed Mar 31 20:25:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 20:25:35 2021, MaxMem=  4294967296 cpu:        32.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 20:25:35 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 20:32:45 2021, MaxMem=  4294967296 cpu:      6761.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.02D+02 2.22D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 7.15D+00 3.39D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.49D-01 8.47D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 3.38D-03 5.81D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 4.20D-05 4.77D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.92D-07 5.52D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.76D-09 4.93D-06.
     49 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 4.17D-11 4.71D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.37D-13 3.92D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.81D-15 4.77D-09.
      2 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 2.46D-15 3.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   710 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      149.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 21:08:35 2021, MaxMem=  4294967296 cpu:     34095.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Wed Mar 31 21:08:59 2021, MaxMem=  4294967296 cpu:       338.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 21:08:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 21:14:32 2021, MaxMem=  4294967296 cpu:      5298.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.98482468D+00-2.43842983D+00 1.69135333D+00
 Polarizability= 1.59257566D+02 5.02240384D+00 1.47663632D+02
                -6.46658931D+00-7.72157771D+00 1.40430401D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001484156   -0.002103510    0.000862045
      2        6           0.000201349    0.000488444    0.000160637
      3        7          -0.016873141    0.001477360   -0.001047442
      4        1          -0.000939405    0.000007502    0.000051190
      5        1           0.000056072    0.000039767   -0.000340418
      6        1           0.001172174    0.000629673   -0.000768733
      7        1          -0.000806561    0.000470163   -0.000606215
      8        8          -0.000641333    0.000011094   -0.000228931
      9        8          -0.000201829   -0.000491516   -0.000366690
     10        1          -0.000080578   -0.000260164   -0.000313725
     11        1           0.000137326    0.000143353    0.000541014
     12        6          -0.007654290   -0.006467086    0.013688280
     13        6           0.001551101   -0.000545247    0.002061488
     14        7          -0.001605666   -0.000899142    0.001728867
     15        1          -0.000103809   -0.000243674    0.000304678
     16        1           0.003312104    0.001191084   -0.000337471
     17        1           0.000230288    0.000023493   -0.000167895
     18        1          -0.000152360   -0.000190715   -0.000001535
     19        1           0.000343883   -0.000000825   -0.000318088
     20        8           0.002411429    0.003626525   -0.000940345
     21        1          -0.001480047   -0.003389940   -0.004165930
     22        8           0.039223862   -0.000647977   -0.004952330
     23        1           0.000308352    0.000511018    0.000839890
     24        8           0.000388019    0.000489927    0.001154510
     25        1          -0.000441690    0.000426046    0.000450356
     26        1          -0.000060020    0.000967673   -0.000457826
     27        8           0.000177055   -0.003415700   -0.005351653
     28        1           0.000951662   -0.000188565    0.000164661
     29        1           0.000142589    0.001213080    0.002571132
     30       29          -0.020824428    0.002874994    0.000939680
     31       17          -0.000226263    0.004252864   -0.005153200
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.039223862 RMS     0.005459088
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 31 21:14:33 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.131607812 RMS     0.019927641
 Search for a local minimum.
 Step number   4 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19928D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.08220  -0.01949  -0.00571   0.00113   0.00125
     Eigenvalues ---    0.00153   0.00184   0.00274   0.00356   0.00455
     Eigenvalues ---    0.00668   0.00851   0.01019   0.01175   0.02415
     Eigenvalues ---    0.02605   0.02889   0.03104   0.03830   0.03945
     Eigenvalues ---    0.04074   0.04247   0.04503   0.04521   0.04735
     Eigenvalues ---    0.04848   0.04967   0.05274   0.05367   0.05705
     Eigenvalues ---    0.05936   0.06404   0.06701   0.07442   0.07607
     Eigenvalues ---    0.07631   0.08120   0.08578   0.08998   0.09683
     Eigenvalues ---    0.10034   0.10313   0.10969   0.11114   0.11811
     Eigenvalues ---    0.12414   0.13403   0.13694   0.14021   0.14587
     Eigenvalues ---    0.15167   0.16099   0.17061   0.17259   0.18743
     Eigenvalues ---    0.20183   0.22471   0.23380   0.23703   0.29425
     Eigenvalues ---    0.30675   0.31148   0.32147   0.33302   0.33376
     Eigenvalues ---    0.34488   0.34824   0.35363   0.36334   0.37057
     Eigenvalues ---    0.37436   0.38635   0.44057   0.44512   0.45206
     Eigenvalues ---    0.45640   0.46521   0.46702   0.47119   0.47428
     Eigenvalues ---    0.54357   0.55416   0.56115   0.56290   0.56359
     Eigenvalues ---    0.69343   3.30707
 Eigenvalue     1 is  -8.22D-02 should be greater than     0.000000 Eigenvector:
                          D49       D57       D52       D58       A21
   1                    0.69359  -0.29191   0.25182  -0.20784   0.17919
                          A43       D50       D59       D37       A45
   1                   -0.16704   0.14643  -0.14483  -0.14012   0.13110
 Eigenvalue     2 is  -1.95D-02 should be greater than     0.000000 Eigenvector:
                          D49       D52       D38       D50       A39
   1                   -0.43188   0.40684   0.33081   0.32015  -0.28599
                          A45       D51       D39       A47       D37
   1                    0.25789   0.20753   0.17257  -0.16413   0.16278
 Eigenvalue     3 is  -5.71D-03 should be greater than     0.000000 Eigenvector:
                          D38       D51       D50       D52       R23
   1                   -0.40081   0.35969   0.34087   0.32397   0.24737
                          A21       A45       D39       A44       D49
   1                   -0.19922  -0.19154  -0.18372   0.18237  -0.17092
 RFO step:  Lambda=-8.95961968D-02 EMin=-8.21995523D-02
 I=     1 Eig=   -8.22D-02 Dot1= -8.32D-03
 I=     1 Stepn= -3.75D-01 RXN=   3.75D-01 EDone=F
 I=     2 Eig=   -1.95D-02 Dot1= -7.28D-04
 I=     2 Stepn= -1.88D-01 RXN=   4.19D-01 EDone=F
 I=     3 Eig=   -5.71D-03 Dot1=  8.32D-04
 I=     3 Stepn=  9.38D-02 RXN=   4.30D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  9.88D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.30D-01 in eigenvector direction(s).  Step.Grad=  1.96D-03.
 Quartic linear search produced a step of  0.06035.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.18224487 RMS(Int)=  0.01654396
 Iteration  2 RMS(Cart)=  0.10714828 RMS(Int)=  0.00369376
 Iteration  3 RMS(Cart)=  0.00646071 RMS(Int)=  0.00066702
 Iteration  4 RMS(Cart)=  0.00002106 RMS(Int)=  0.00066698
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00066698
 ITry= 1 IFail=0 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89711   0.00038   0.00003  -0.00189  -0.00186   2.89525
    R2        2.79422  -0.00014   0.00005   0.00452   0.00456   2.79879
    R3        2.04527   0.00041   0.00002  -0.00061  -0.00060   2.04468
    R4        2.04183  -0.00012   0.00001   0.00008   0.00009   2.04191
    R5        2.55495  -0.00004  -0.00002  -0.00192  -0.00194   2.55301
    R6        2.65758   0.00013   0.00009   0.00182   0.00191   2.65950
    R7        2.05799   0.00009   0.00000   0.00097   0.00097   2.05896
    R8        1.90932  -0.00017  -0.00006   0.00309   0.00303   1.91235
    R9        1.90798  -0.00073  -0.00003   0.00146   0.00143   1.90941
   R10        3.85707   0.00726   0.00191   0.03896   0.04087   3.89794
   R11        1.80433  -0.00052  -0.00001  -0.00006  -0.00008   1.80425
   R12        2.90709   0.00021   0.00009   0.01631   0.01639   2.92349
   R13        2.60752   0.00636  -0.00072   0.00154   0.00082   2.60835
   R14        2.59575  -0.03602   0.00065   0.03711   0.03777   2.63352
   R15        2.06496   0.00062  -0.00003  -0.01822  -0.01825   2.04671
   R16        2.80740  -0.00106  -0.00002  -0.00237  -0.00238   2.80501
   R17        2.03946   0.00002   0.00001  -0.00015  -0.00014   2.03932
   R18        2.03823  -0.00089  -0.00031   0.00028  -0.00003   2.03821
   R19        1.91744   0.00001   0.00007  -0.00193  -0.00187   1.91557
   R20        1.91710  -0.00020   0.00006   0.00199   0.00204   1.91914
   R21        1.92123   0.00014   0.00001   0.00010   0.00011   1.92135
   R22        1.81036   0.03671   0.00056   0.00091   0.00147   1.81183
   R23        3.75038   0.03630  -0.00113  -0.01930  -0.02042   3.72996
   R24        1.80814  -0.00001   0.00000  -0.00088  -0.00088   1.80726
   R25        1.80736  -0.00041   0.00005  -0.00045  -0.00040   1.80696
   R26        3.80244   0.00222   0.00020   0.04126   0.04146   3.84391
   R27        1.81160   0.00000   0.00006  -0.00150  -0.00144   1.81016
   R28        1.84025  -0.00085   0.00024   0.00442   0.00466   1.84491
   R29        3.79759   0.00480  -0.00332  -0.02203  -0.02534   3.77224
   R30        4.18723   0.00575  -0.00110   0.01290   0.01180   4.19903
    A1        1.92192   0.00099  -0.00025   0.00616   0.00591   1.92783
    A2        1.88584  -0.00085   0.00005  -0.00043  -0.00041   1.88543
    A3        1.91091  -0.00020   0.00002  -0.00361  -0.00358   1.90733
    A4        1.92610   0.00028   0.00016   0.00366   0.00381   1.92991
    A5        1.91204  -0.00033   0.00007  -0.00559  -0.00551   1.90653
    A6        1.90677   0.00010  -0.00005  -0.00019  -0.00024   1.90652
    A7        1.87117   0.00071   0.00010   0.01303   0.01313   1.88429
    A8        1.88501  -0.00039  -0.00011  -0.00270  -0.00282   1.88218
    A9        1.90009   0.00016   0.00012  -0.00266  -0.00253   1.89756
   A10        1.96652   0.00016  -0.00006   0.00012   0.00003   1.96656
   A11        1.90207  -0.00039  -0.00005  -0.00764  -0.00768   1.89439
   A12        1.93679  -0.00020   0.00001   0.00028   0.00029   1.93708
   A13        1.88793  -0.00070  -0.00023  -0.00926  -0.00959   1.87834
   A14        1.88913  -0.00109  -0.00002  -0.01727  -0.01733   1.87180
   A15        2.07948   0.00416   0.00045   0.01058   0.01104   2.09052
   A16        1.82243   0.00073   0.00004   0.00192   0.00181   1.82424
   A17        1.88919  -0.00221  -0.00008   0.00904   0.00897   1.89817
   A18        1.87913  -0.00123  -0.00020   0.00414   0.00399   1.88312
   A19        1.93523  -0.00026   0.00006   0.00417   0.00423   1.93946
   A20        1.96298  -0.00610   0.00146  -0.00919  -0.00815   1.95483
   A21        1.89576  -0.00798   0.00171  -0.11167  -0.10990   1.78586
   A22        1.89962  -0.00409  -0.00067   0.01754   0.01728   1.91691
   A23        1.98622   0.01864  -0.00190   0.05100   0.04659   2.03281
   A24        1.86472  -0.00031  -0.00044  -0.00390  -0.00476   1.85996
   A25        1.84927  -0.00046  -0.00026   0.06370   0.06315   1.91242
   A26        1.89506  -0.00385  -0.00015  -0.01047  -0.01061   1.88445
   A27        1.94253   0.00011   0.00001   0.00413   0.00415   1.94668
   A28        1.91851   0.00369   0.00007  -0.01016  -0.01004   1.90847
   A29        1.90066   0.00132   0.00010   0.00193   0.00202   1.90267
   A30        1.88123  -0.00051   0.00006   0.01475   0.01474   1.89598
   A31        1.92447  -0.00086  -0.00007   0.00014   0.00002   1.92449
   A32        1.96322   0.00035   0.00016  -0.00247  -0.00232   1.96090
   A33        1.93207  -0.00018  -0.00030  -0.00137  -0.00167   1.93040
   A34        1.92564   0.00047   0.00004   0.00368   0.00373   1.92936
   A35        1.87367  -0.00012   0.00010   0.00222   0.00232   1.87599
   A36        1.87836  -0.00026  -0.00001  -0.00074  -0.00075   1.87761
   A37        1.88815  -0.00029   0.00002  -0.00134  -0.00132   1.88683
   A38        1.90883   0.13013   0.00262   0.07256   0.07517   1.98401
   A39        2.84618   0.13161   0.01013   0.01460   0.02472   2.87091
   A40        1.88140  -0.00093   0.00011  -0.00174  -0.00163   1.87977
   A41        1.97030   0.00065   0.00025  -0.00835  -0.00810   1.96220
   A42        2.17881   0.00098  -0.00065   0.01536   0.01471   2.19352
   A43        1.87796  -0.03064  -0.00188   0.05869   0.05900   1.93696
   A44        2.16224  -0.02277   0.00312   0.01284   0.01199   2.17423
   A45        1.61422   0.09855  -0.00233  -0.11547  -0.11803   1.49619
   A46        1.86941   0.00973  -0.00060  -0.01590  -0.01743   1.85198
   A47        1.94498  -0.00558   0.00095   0.08318   0.08501   2.02999
   A48        1.98254  -0.04340   0.00063  -0.01513  -0.01571   1.96684
   A49        1.57209  -0.00008  -0.00007   0.01748   0.01821   1.59030
   A50        1.53835  -0.00163  -0.00061  -0.04861  -0.04879   1.48955
   A51        1.57397  -0.00092  -0.00057  -0.00866  -0.00884   1.56513
   A52        1.58783   0.00095   0.00110   0.04191   0.04304   1.63087
   A53        3.12618  -0.00068   0.00050  -0.00670  -0.00576   3.12042
   A54        3.16180   0.00003   0.00053   0.03325   0.03420   3.19600
   A55        3.07863  -0.00940  -0.00075   0.03304   0.03236   3.11099
   A56        3.31357   0.00120   0.00058   0.05359   0.05352   3.36709
    D1       -1.23323  -0.00011   0.00003  -0.00125  -0.00122  -1.23445
    D2        0.89026   0.00026  -0.00005   0.00483   0.00478   0.89504
    D3        2.99475  -0.00012  -0.00003   0.00204   0.00202   2.99677
    D4        2.94509  -0.00051  -0.00004  -0.00912  -0.00917   2.93592
    D5       -1.21460  -0.00014  -0.00013  -0.00304  -0.00317  -1.21777
    D6        0.88989  -0.00053  -0.00010  -0.00584  -0.00593   0.88396
    D7        0.87005  -0.00003  -0.00002  -0.00658  -0.00661   0.86344
    D8        2.99354   0.00034  -0.00010  -0.00051  -0.00061   2.99293
    D9       -1.18515  -0.00004  -0.00008  -0.00330  -0.00338  -1.18852
   D10       -1.29931   0.00047  -0.00020  -0.01247  -0.01262  -1.31193
   D11        3.01888   0.00050  -0.00012  -0.00162  -0.00181   3.01707
   D12        0.86618   0.00000  -0.00016  -0.00009  -0.00026   0.86592
   D13        0.78117   0.00021  -0.00019  -0.00683  -0.00696   0.77421
   D14       -1.18383   0.00025  -0.00012   0.00402   0.00385  -1.17998
   D15        2.94666  -0.00026  -0.00016   0.00555   0.00540   2.95206
   D16        2.88127   0.00030  -0.00011  -0.00833  -0.00839   2.87288
   D17        0.91627   0.00034  -0.00004   0.00252   0.00242   0.91869
   D18       -1.23642  -0.00017  -0.00008   0.00405   0.00397  -1.23245
   D19        2.66058  -0.00040   0.00004  -0.00139  -0.00134   2.65924
   D20       -1.55920   0.00031   0.00006   0.01302   0.01307  -1.54613
   D21        0.57920  -0.00023  -0.00005   0.00337   0.00333   0.58252
   D22        1.31417   0.00047  -0.00024  -0.05069  -0.05117   1.26300
   D23       -1.65706   0.00138   0.00029   0.00175   0.00224  -1.65482
   D24       -2.80414   0.00075  -0.00028  -0.04720  -0.04768  -2.85181
   D25        0.50781   0.00165   0.00025   0.00523   0.00574   0.51355
   D26       -0.84342  -0.00007  -0.00037  -0.03863  -0.03923  -0.88265
   D27        2.46853   0.00083   0.00016   0.01381   0.01419   2.48272
   D28       -0.85876   0.00658  -0.00003  -0.00475  -0.00405  -0.86281
   D29       -2.95063   0.00736  -0.00006  -0.00294  -0.00224  -2.95287
   D30        1.19523   0.00581  -0.00002   0.00112   0.00188   1.19711
   D31       -3.07332  -0.00715   0.00012   0.02134   0.02051  -3.05281
   D32        1.11800  -0.00638   0.00009   0.02315   0.02232   1.14032
   D33       -1.01932  -0.00792   0.00014   0.02721   0.02644  -0.99288
   D34        1.20404  -0.00018  -0.00013  -0.00376  -0.00374   1.20030
   D35       -0.88784   0.00059  -0.00015  -0.00194  -0.00193  -0.88976
   D36       -3.02516  -0.00095  -0.00011   0.00212   0.00219  -3.02296
   D37       -1.45528  -0.01190  -0.00081   0.00815   0.00815  -1.44713
   D38        0.70999  -0.01279   0.00119  -0.10973  -0.11017   0.59981
   D39        2.74465  -0.00313  -0.00055  -0.00554  -0.00526   2.73940
   D40       -1.23990   0.00104  -0.00010  -0.00332  -0.00344  -1.24334
   D41        2.94720   0.00109  -0.00012  -0.00353  -0.00367   2.94352
   D42        0.85769   0.00126   0.00002  -0.00335  -0.00336   0.85433
   D43        0.87789  -0.00036  -0.00012  -0.00347  -0.00361   0.87428
   D44       -1.21820  -0.00031  -0.00015  -0.00368  -0.00384  -1.22205
   D45        2.97548  -0.00014  -0.00001  -0.00350  -0.00353   2.97195
   D46        2.96571  -0.00094  -0.00012   0.00629   0.00621   2.97192
   D47        0.86962  -0.00089  -0.00015   0.00608   0.00598   0.87560
   D48       -1.21988  -0.00072  -0.00001   0.00626   0.00629  -1.21359
   D49       -0.44417  -0.05990   0.02173  -0.19514  -0.17341  -0.61759
   D50        2.35334   0.00568  -0.00140  -0.08298  -0.08551   2.26783
   D51       -1.73436  -0.03215  -0.00149  -0.03341  -0.03479  -1.76915
   D52        0.37364  -0.01863  -0.00110  -0.14034  -0.14042   0.23323
   D53        3.11688   0.00509   0.00037  -0.01398  -0.01341   3.10347
   D54       -0.08936  -0.00429  -0.00030   0.01725   0.01676  -0.07260
   D55        0.77343   0.00459   0.00065  -0.01884  -0.01798   0.75544
   D56       -2.43281  -0.00479  -0.00001   0.01239   0.01218  -2.42063
   D57       -1.56932  -0.01291  -0.00354   0.10990   0.10367  -1.46565
   D58        1.63523  -0.00351  -0.00279   0.07686   0.07131   1.70654
   D59        2.79381  -0.02117  -0.00068   0.08022   0.08083   2.87464
   D60       -0.28482  -0.01177   0.00007   0.04718   0.04847  -0.23635
   D61        0.68040   0.00160  -0.00104   0.04983   0.05030   0.73070
   D62       -2.39823   0.01100  -0.00029   0.01680   0.01794  -2.38029
         Item               Value     Threshold  Converged?
 Maximum Force            0.131608     0.000450     NO 
 RMS     Force            0.019928     0.000300     NO 
 Maximum Displacement     1.485669     0.001800     NO 
 RMS     Displacement     0.282089     0.001200     NO 
 Predicted change in Energy=-1.545002D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 21:14:33 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.784931   -0.852845    1.141835
      2          6           0       -3.320289   -0.861276   -0.293661
      3          7           0       -1.303986   -0.870824    1.142087
      4          1           0       -3.175887   -1.724338    1.650136
      5          1           0       -3.130217    0.038195    1.646194
      6          1           0       -1.008974   -1.809345    0.904953
      7          1           0       -1.003025   -0.744660    2.098352
      8          8           0       -3.053766    0.343049   -0.844799
      9          8           0       -2.698588   -1.921342   -0.979494
     10          1           0       -4.400954   -0.996780   -0.263094
     11          1           0       -3.253536   -2.247323   -1.684728
     12          6           0        2.409617   -0.671125    0.951892
     13          6           0        3.447100    0.169398    0.170550
     14          7           0        4.535125   -0.739486   -0.269250
     15          1           0        3.868085    0.950207    0.785120
     16          1           0        2.978184    0.593624   -0.703219
     17          1           0        5.115618   -1.047589    0.502525
     18          1           0        5.140113   -0.274589   -0.939499
     19          1           0        4.149574   -1.568718   -0.713626
     20          8           0        2.042492   -1.809748    0.263473
     21          1           0        1.360551   -1.659375   -0.393495
     22          8           0        1.400455    0.257478    1.199697
     23          1           0        2.836731   -1.001993    1.890583
     24          8           0       -0.759740    2.002407    1.207889
     25          1           0       -0.370931    2.832472    0.935050
     26          1           0       -0.744637    1.974457    2.163565
     27          8           0       -0.216170   -1.001475   -1.381946
     28          1           0        0.019745   -0.749733   -2.275555
     29          1           0       -1.065748   -1.477631   -1.449970
     30         29           0       -0.263040    0.468184   -0.031887
     31         17           0        0.802145    1.899754   -1.356047
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532099   0.000000
     3  N    1.481054   2.475266   0.000000
     4  H    1.081997   2.131683   2.119107   0.000000
     5  H    1.080533   2.146675   2.101324   1.763129   0.000000
     6  H    2.031016   2.770864   1.011972   2.293040   2.909040
     7  H    2.025294   3.332423   1.010415   2.425283   2.311332
     8  O    2.334342   1.350995   2.912548   3.242484   2.510743
     9  O    2.376800   1.407345   2.747655   2.679846   3.304591
    10  H    2.146177   1.089556   3.403177   2.385494   2.516212
    11  H    3.186474   1.964853   3.699511   3.376515   4.041514
    12  C    5.201195   5.866804   3.723828   5.726662   5.628051
    13  C    6.389568   6.861147   4.959713   7.045520   6.742095
    14  N    7.455685   7.856397   6.008689   8.007102   7.939219
    15  H    6.902236   7.491193   5.494898   7.584127   7.109814
    16  H    6.221736   6.477287   4.887407   6.984542   6.568167
    17  H    7.928764   8.475444   6.453804   8.397860   8.395278
    18  H    8.214174   8.505276   6.798155   8.829713   8.670756
    19  H    7.214053   7.515031   5.802761   7.698958   7.819609
    20  O    4.999120   5.474434   3.585032   5.400149   5.664251
    21  H    4.493635   4.749442   3.174836   4.975934   5.216232
    22  O    4.330545   5.076136   2.930936   5.007334   4.557899
    23  H    5.673267   6.534495   4.209868   6.060625   6.061864
    24  O    3.501175   4.124530   2.925062   4.463404   3.109567
    25  H    4.410410   4.883874   3.824638   5.398486   3.990912
    26  H    3.633231   4.551189   3.074396   4.455970   3.115731
    27  O    3.604177   3.292351   2.751573   4.298369   4.329229
    28  H    4.422148   3.885380   3.667043   5.154897   5.091484
    29  H    3.172286   2.607662   2.672776   3.758218   4.018208
    30  Cu   3.079395   3.344064   2.062698   4.015100   3.349859
    31  Cl   5.165591   5.074093   4.283989   6.164083   5.286050
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.599310   0.000000
     8  O    3.446101   3.748439   0.000000
     9  O    2.533472   3.705759   2.296032   0.000000
    10  H    3.678332   4.145590   1.987067   2.065452   0.000000
    11  H    3.454899   4.651289   2.730461   0.954770   2.213926
    12  C    3.603403   3.600820   5.839966   5.602415   6.925757
    13  C    4.930655   4.935133   6.581971   6.592668   7.946066
    14  N    5.767182   6.023012   7.687289   7.363956   8.939785
    15  H    5.604926   5.322112   7.137038   7.381115   8.559586
    16  H    4.925232   5.048746   6.038813   6.215073   7.561400
    17  H    6.184888   6.330578   8.395713   8.001352   9.547454
    18  H    6.600663   6.869327   8.217671   8.009909   9.592239
    19  H    5.411868   5.927526   7.453870   6.862387   8.581469
    20  O    3.118163   3.711653   5.642221   4.902577   6.515841
    21  H    2.706124   3.554223   4.868222   4.109579   5.800946
    22  O    3.188100   2.754738   4.901773   5.128186   6.113041
    23  H    4.051264   3.853974   6.632452   6.302564   7.551321
    24  O    3.831885   2.898015   3.497078   4.892810   4.941392
    25  H    4.685560   3.814275   4.069729   5.628696   5.686810
    26  H    3.996390   2.732145   4.128416   5.373453   5.299582
    27  O    2.551685   3.577369   3.185628   2.677783   4.331774
    28  H    3.506661   4.491898   3.561981   3.231374   4.863498
    29  H    2.378848   3.623778   2.762848   1.756245   3.572603
    30  Cu   2.573174   2.560564   2.909406   3.541143   4.395669
    31  Cl   4.706346   4.710036   4.189601   5.195932   6.054477
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.442629   0.000000
    13  C    7.360782   1.547044   0.000000
    14  N    8.058561   2.452274   1.484349   0.000000
    15  H    8.187908   2.187158   1.079161   2.100405   0.000000
    16  H    6.918720   2.159225   1.078574   2.095132   1.770375
    17  H    8.733050   2.768772   2.091702   1.013674   2.372211
    18  H    8.654501   3.345177   2.072590   1.015565   2.468297
    19  H    7.497305   2.570423   2.072748   1.016733   2.944564
    20  O    5.659936   1.380277   2.428698   2.764503   3.349964
    21  H    4.827294   1.971609   2.831297   3.307500   3.806150
    22  O    6.021094   1.393599   2.292521   3.602485   2.596333
    23  H    7.171127   1.083071   2.168691   2.760132   2.469175
    24  O    5.713708   4.154291   4.704625   6.142924   4.764728
    25  H    6.401326   4.472910   4.717391   6.186971   4.640545
    26  H    6.239179   4.291453   4.980060   6.415603   4.922032
    27  O    3.296878   3.528553   4.147377   4.886874   5.018604
    28  H    3.647769   4.016725   4.309871   4.941055   5.202620
    29  H    2.331084   4.300878   5.069968   5.771372   5.935717
    30  Cu   4.364508   3.067399   3.727652   4.953503   4.238637
    31  Cl   5.809891   3.810507   3.510045   4.699134   3.858267
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.952290   0.000000
    18  H    2.341700   1.636325   0.000000
    19  H    2.459266   1.638243   1.645283   0.000000
    20  O    2.754308   3.175237   3.660479   2.335082   0.000000
    21  H    2.790819   3.908664   4.062123   2.808798   0.958781
    22  O    2.494657   3.998960   4.341002   3.814898   2.358421
    23  H    3.048576   2.668728   3.720759   2.970966   1.982618
    24  O    4.428215   6.657315   6.678642   6.367615   4.824620
    25  H    4.348900   6.733807   6.598437   6.521010   5.275020
    26  H    4.897402   6.799588   7.022642   6.692205   5.069383
    27  O    3.634407   5.655203   5.423458   4.452879   2.908997
    28  H    3.609600   5.811571   5.313095   4.490640   3.414938
    29  H    4.604468   6.496649   6.341972   5.267834   3.564736
    30  Cu   3.312394   5.613654   5.528972   4.907636   3.254488
    31  Cl   2.620555   5.545012   4.870242   4.862950   4.233404
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.492826   0.000000
    23  H    2.797905   2.031374   0.000000
    24  O    4.524237   2.776921   4.735726   0.000000
    25  H    4.993972   3.136629   5.089721   0.956359   0.000000
    26  H    4.916819   2.911783   4.664758   0.956203   1.544375
    27  O    1.973808   3.295955   4.475451   4.003252   4.482363
    28  H    2.483417   3.872752   5.035450   4.507356   4.826262
    29  H    2.652564   4.014162   5.158960   4.389593   4.974744
    30  Cu   2.700614   2.080483   3.932670   2.034109   2.556651
    31  Cl   3.729038   3.096267   4.806275   3.003963   2.737735
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.658980   0.000000
    28  H    5.264150   0.957897   0.000000
    29  H    5.007760   0.976286   1.545872   0.000000
    30  Cu   2.705698   1.996185   2.568528   2.538010   0.000000
    31  Cl   3.845228   3.074861   2.911602   3.860645   2.222028
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.12D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.857831   -0.758449    1.181931
      2          6           0       -3.427594   -0.585537   -0.229735
      3          7           0       -1.381722   -0.869602    1.134324
      4          1           0       -3.292738   -1.651212    1.611521
      5          1           0       -3.131251    0.095995    1.784194
      6          1           0       -1.155031   -1.795484    0.794558
      7          1           0       -1.049770   -0.861615    2.088621
      8          8           0       -3.095952    0.649872   -0.664439
      9          8           0       -2.894016   -1.606530   -1.038120
     10          1           0       -4.513760   -0.655126   -0.179428
     11          1           0       -3.486331   -1.822684   -1.755076
     12          6           0        2.331194   -0.885717    0.849911
     13          6           0        3.402303   -0.036354    0.125580
     14          7           0        4.417034   -0.961931   -0.437377
     15          1           0        3.888707    0.649069    0.802481
     16          1           0        2.941064    0.504133   -0.685872
     17          1           0        4.994719   -1.383684    0.280911
     18          1           0        5.034710   -0.469633   -1.075728
     19          1           0        3.966959   -1.715151   -0.951029
     20          8           0        1.873154   -1.922145    0.061762
     21          1           0        1.186701   -1.662383   -0.555139
     22          8           0        1.391727    0.074204    1.221489
     23          1           0        2.758472   -1.337566    1.736651
     24          8           0       -0.648064    1.941628    1.473028
     25          1           0       -0.212257    2.769195    1.273463
     26          1           0       -0.611423    1.814692    2.420060
     27          8           0       -0.367035   -0.808362   -1.422591
     28          1           0       -0.137024   -0.481457   -2.293105
     29          1           0       -1.247526   -1.220540   -1.511912
     30         29           0       -0.283963    0.514752    0.069798
     31         17           0        0.840387    2.004905   -1.135477
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7709415      0.3247463      0.2927068
 Leave Link  202 at Wed Mar 31 21:14:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1733.0193841249 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2254
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    297.626 Ang**2
 GePol: Cavity volume                                =    318.312 Ang**3
 Leave Link  301 at Wed Mar 31 21:14:33 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.46D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 21:14:36 2021, MaxMem=  4294967296 cpu:        30.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 21:14:36 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997709    0.067554   -0.003429   -0.001085 Ang=   7.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7626 S= 0.9187
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41516026934    
 Leave Link  401 at Wed Mar 31 21:14:41 2021, MaxMem=  4294967296 cpu:        65.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15241548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   1923    548.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    764.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.45D-11 for   1513   1461.
 E= -2823.39332417230    
 DIIS: error= 1.03D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.39332417230     IErMin= 1 ErrMin= 1.03D-02
 ErrMax= 1.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-01 BMatP= 6.00D-01
 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.15D-03 MaxDP=5.65D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.95D-03    CP:  8.93D-01
 E= -2820.11162221305     Delta-E=        3.281701959246 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.46D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2823.39332417230     IErMin= 1 ErrMin= 1.03D-02
 ErrMax= 1.46D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D+01 BMatP= 6.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D+00 0.190D-01
 Coeff:      0.981D+00 0.190D-01
 Gap=    -0.023 Goal=   None    Shift=    0.000
 Gap=     0.045 Goal=   None    Shift=    0.000
 RMSDP=1.18D-02 MaxDP=1.23D+00 DE= 3.28D+00 OVMax= 6.38D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.76D-03    CP:  8.96D-01  5.13D-01
 E= -2823.60853852316     Delta-E=       -3.496916310103 Rises=F Damp=F
 DIIS: error= 5.91D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.60853852316     IErMin= 3 ErrMin= 5.91D-03
 ErrMax= 5.91D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.84D-02 BMatP= 6.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-01 0.371D-01 0.102D+01
 Coeff:     -0.543D-01 0.371D-01 0.102D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.95D-04 MaxDP=4.06D-02 DE=-3.50D+00 OVMax= 3.52D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.42D-04    CP:  8.87D-01  5.75D-01  1.03D+00
 E= -2823.62169798263     Delta-E=       -0.013159459477 Rises=F Damp=F
 DIIS: error= 2.19D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.62169798263     IErMin= 4 ErrMin= 2.19D-03
 ErrMax= 2.19D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-02 BMatP= 7.84D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-01 0.174D-01 0.346D+00 0.685D+00
 Coeff:     -0.491D-01 0.174D-01 0.346D+00 0.685D+00
 Gap=     0.207 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=2.47D-02 DE=-1.32D-02 OVMax= 1.55D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.11D-04    CP:  8.85D-01  5.77D-01  1.03D+00  8.94D-01
 E= -2823.62514597332     Delta-E=       -0.003447990691 Rises=F Damp=F
 DIIS: error= 9.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.62514597332     IErMin= 5 ErrMin= 9.34D-04
 ErrMax= 9.34D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-03 BMatP= 1.61D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-02 0.903D-03-0.267D-01 0.267D+00 0.763D+00
 Coeff:     -0.428D-02 0.903D-03-0.267D-01 0.267D+00 0.763D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=6.83D-03 DE=-3.45D-03 OVMax= 1.60D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.07D-05    CP:  8.84D-01  5.79D-01  1.03D+00  1.01D+00  1.10D+00
 E= -2823.62623303250     Delta-E=       -0.001087059175 Rises=F Damp=F
 DIIS: error= 6.14D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.62623303250     IErMin= 6 ErrMin= 6.14D-04
 ErrMax= 6.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-04 BMatP= 2.83D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-02-0.104D-02 0.104D-01-0.481D-02 0.490D-01 0.950D+00
 Coeff:     -0.305D-02-0.104D-02 0.104D-01-0.481D-02 0.490D-01 0.950D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=3.17D-03 DE=-1.09D-03 OVMax= 1.12D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.03D-05    CP:  8.84D-01  5.78D-01  1.03D+00  1.01D+00  1.12D+00
                    CP:  1.12D+00
 E= -2823.62665406184     Delta-E=       -0.000421029338 Rises=F Damp=F
 DIIS: error= 4.52D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.62665406184     IErMin= 7 ErrMin= 4.52D-04
 ErrMax= 4.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-04 BMatP= 4.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D-03-0.371D-03-0.224D-02-0.685D-01-0.189D+00-0.255D-03
 Coeff-Com:  0.126D+01
 Coeff:      0.960D-03-0.371D-03-0.224D-02-0.685D-01-0.189D+00-0.255D-03
 Coeff:      0.126D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=5.27D-03 DE=-4.21D-04 OVMax= 1.44D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.46D-05    CP:  8.84D-01  5.78D-01  1.03D+00  1.02D+00  1.20D+00
                    CP:  1.49D+00  1.66D+00
 E= -2823.62697705000     Delta-E=       -0.000322988165 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.62697705000     IErMin= 8 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-05 BMatP= 1.80D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-02 0.935D-05-0.169D-01-0.339D-01-0.778D-01-0.294D+00
 Coeff-Com:  0.486D+00 0.933D+00
 Coeff:      0.299D-02 0.935D-05-0.169D-01-0.339D-01-0.778D-01-0.294D+00
 Coeff:      0.486D+00 0.933D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.02D-05 MaxDP=2.84D-03 DE=-3.23D-04 OVMax= 8.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  8.84D-01  5.78D-01  1.03D+00  1.03D+00  1.26D+00
                    CP:  1.73D+00  2.08D+00  1.34D+00
 E= -2823.62710481489     Delta-E=       -0.000127764893 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.62710481489     IErMin= 9 ErrMin= 3.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-05 BMatP= 8.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-03 0.785D-04-0.168D-02 0.766D-02 0.320D-01-0.354D-02
 Coeff-Com: -0.307D+00 0.173D+00 0.110D+01
 Coeff:      0.319D-03 0.785D-04-0.168D-02 0.766D-02 0.320D-01-0.354D-02
 Coeff:     -0.307D+00 0.173D+00 0.110D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=2.10D-03 DE=-1.28D-04 OVMax= 5.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.69D-06    CP:  8.83D-01  5.77D-01  1.02D+00  1.03D+00  1.29D+00
                    CP:  1.86D+00  2.23D+00  1.67D+00  1.59D+00
 E= -2823.62715739361     Delta-E=       -0.000052578712 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.62715739361     IErMin=10 ErrMin= 2.74D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 2.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.818D-03 0.286D-05 0.645D-02 0.500D-02 0.101D-01 0.788D-01
 Coeff-Com: -0.172D+00-0.191D+00 0.194D+00 0.107D+01
 Coeff:     -0.818D-03 0.286D-05 0.645D-02 0.500D-02 0.101D-01 0.788D-01
 Coeff:     -0.172D+00-0.191D+00 0.194D+00 0.107D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=9.58D-04 DE=-5.26D-05 OVMax= 4.51D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.56D-06    CP:  8.83D-01  5.77D-01  1.02D+00  1.02D+00  1.30D+00
                    CP:  1.92D+00  2.30D+00  1.86D+00  2.02D+00  1.60D+00
 E= -2823.62718909624     Delta-E=       -0.000031702637 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.62718909624     IErMin=11 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-03 0.224D-05-0.350D-02-0.111D-02-0.303D-02-0.192D-01
 Coeff-Com:  0.172D+00-0.511D-01-0.652D+00-0.113D+00 0.167D+01
 Coeff:      0.161D-03 0.224D-05-0.350D-02-0.111D-02-0.303D-02-0.192D-01
 Coeff:      0.172D+00-0.511D-01-0.652D+00-0.113D+00 0.167D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=1.24D-03 DE=-3.17D-05 OVMax= 6.54D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.84D-06    CP:  8.83D-01  5.77D-01  1.02D+00  1.02D+00  1.31D+00
                    CP:  1.95D+00  2.30D+00  2.01D+00  2.55D+00  2.66D+00
                    CP:  2.64D+00
 E= -2823.62722677195     Delta-E=       -0.000037675709 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.62722677195     IErMin=12 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-06 BMatP= 9.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-03-0.512D-05-0.573D-02-0.467D-02-0.926D-02-0.693D-01
 Coeff-Com:  0.155D+00 0.168D+00-0.155D+00-0.979D+00-0.835D-01 0.198D+01
 Coeff:      0.778D-03-0.512D-05-0.573D-02-0.467D-02-0.926D-02-0.693D-01
 Coeff:      0.155D+00 0.168D+00-0.155D+00-0.979D+00-0.835D-01 0.198D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=1.83D-03 DE=-3.77D-05 OVMax= 9.51D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  8.83D-01  5.77D-01  1.02D+00  1.02D+00  1.31D+00
                    CP:  1.96D+00  2.32D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00
 E= -2823.62726555652     Delta-E=       -0.000038784569 Rises=F Damp=F
 DIIS: error= 8.37D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.62726555652     IErMin=13 ErrMin= 8.37D-05
 ErrMax= 8.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-06 BMatP= 5.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.570D-05 0.732D-03-0.591D-03-0.446D-02-0.256D-01
 Coeff-Com: -0.198D-01 0.996D-01 0.304D+00-0.400D+00-0.951D+00 0.773D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.117D-03-0.570D-05 0.732D-03-0.591D-03-0.446D-02-0.256D-01
 Coeff:     -0.198D-01 0.996D-01 0.304D+00-0.400D+00-0.951D+00 0.773D+00
 Coeff:      0.122D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=1.39D-03 DE=-3.88D-05 OVMax= 7.17D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  8.83D-01  5.77D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.95D+00  2.32D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00
 E= -2823.62728096993     Delta-E=       -0.000015413410 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.62728096993     IErMin=14 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.43D-07 BMatP= 2.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03-0.119D-04 0.264D-02 0.177D-02-0.492D-03 0.235D-02
 Coeff-Com: -0.411D-01-0.920D-02 0.149D+00 0.893D-01-0.205D+00-0.369D+00
 Coeff-Com:  0.438D+00 0.941D+00
 Coeff:     -0.259D-03-0.119D-04 0.264D-02 0.177D-02-0.492D-03 0.235D-02
 Coeff:     -0.411D-01-0.920D-02 0.149D+00 0.893D-01-0.205D+00-0.369D+00
 Coeff:      0.438D+00 0.941D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.66D-06 MaxDP=4.87D-04 DE=-1.54D-05 OVMax= 2.19D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  8.83D-01  5.77D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.95D+00  2.32D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00  1.53D+00
 E= -2823.62728355051     Delta-E=       -0.000002580583 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.62728355051     IErMin=15 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-07 BMatP= 9.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-04-0.323D-05 0.218D-04 0.101D-02 0.161D-02-0.223D-02
 Coeff-Com:  0.607D-02-0.132D-01-0.450D-01 0.487D-01 0.211D+00-0.186D+00
 Coeff-Com: -0.227D+00 0.324D-01 0.117D+01
 Coeff:     -0.594D-04-0.323D-05 0.218D-04 0.101D-02 0.161D-02-0.223D-02
 Coeff:      0.607D-02-0.132D-01-0.450D-01 0.487D-01 0.211D+00-0.186D+00
 Coeff:     -0.227D+00 0.324D-01 0.117D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=2.56D-04 DE=-2.58D-06 OVMax= 9.64D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  8.83D-01  5.76D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.94D+00  2.33D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.43D+00  1.72D+00  1.63D+00
 E= -2823.62728447848     Delta-E=       -0.000000927966 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.62728447848     IErMin=16 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-07 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-04-0.242D-06-0.627D-03-0.328D-03 0.433D-03-0.173D-04
 Coeff-Com:  0.804D-02-0.475D-03-0.312D-01-0.719D-02 0.299D-01 0.848D-01
 Coeff-Com: -0.104D+00-0.212D+00 0.955D-01 0.114D+01
 Coeff:      0.536D-04-0.242D-06-0.627D-03-0.328D-03 0.433D-03-0.173D-04
 Coeff:      0.804D-02-0.475D-03-0.312D-01-0.719D-02 0.299D-01 0.848D-01
 Coeff:     -0.104D+00-0.212D+00 0.955D-01 0.114D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=2.00D-04 DE=-9.28D-07 OVMax= 7.61D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.21D-07    CP:  8.83D-01  5.76D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.94D+00  2.33D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.84D+00  2.06D+00
                    CP:  1.74D+00
 E= -2823.62728510156     Delta-E=       -0.000000623081 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.62728510156     IErMin=17 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-07 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04 0.667D-05 0.236D-03-0.738D-03-0.164D-02 0.242D-02
 Coeff-Com: -0.404D-02 0.621D-02 0.272D-01-0.163D-01-0.151D+00 0.126D+00
 Coeff-Com:  0.146D+00-0.172D-01-0.812D+00-0.285D+00 0.198D+01
 Coeff:      0.184D-04 0.667D-05 0.236D-03-0.738D-03-0.164D-02 0.242D-02
 Coeff:     -0.404D-02 0.621D-02 0.272D-01-0.163D-01-0.151D+00 0.126D+00
 Coeff:      0.146D+00-0.172D-01-0.812D+00-0.285D+00 0.198D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.43D-06 MaxDP=3.93D-04 DE=-6.23D-07 OVMax= 1.49D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.07D-07    CP:  8.83D-01  5.76D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.94D+00  2.33D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  2.05D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.62728616895     Delta-E=       -0.000001067387 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.62728616895     IErMin=18 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-07 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.674D-04 0.247D-05 0.997D-03 0.379D-03-0.612D-03 0.191D-02
 Coeff-Com: -0.173D-01 0.310D-02 0.626D-01 0.146D-01-0.145D+00-0.527D-01
 Coeff-Com:  0.238D+00 0.315D+00-0.617D+00-0.205D+01 0.134D+01 0.190D+01
 Coeff:     -0.674D-04 0.247D-05 0.997D-03 0.379D-03-0.612D-03 0.191D-02
 Coeff:     -0.173D-01 0.310D-02 0.626D-01 0.146D-01-0.145D+00-0.527D-01
 Coeff:      0.238D+00 0.315D+00-0.617D+00-0.205D+01 0.134D+01 0.190D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.92D-06 MaxDP=8.06D-04 DE=-1.07D-06 OVMax= 3.07D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.00D-06    CP:  8.83D-01  5.76D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.95D+00  2.33D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.81D+00  2.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.62728778151     Delta-E=       -0.000001612560 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.62728778151     IErMin=19 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04-0.362D-05 0.292D-04 0.575D-03 0.841D-03-0.232D-02
 Coeff-Com:  0.619D-03-0.127D-02-0.111D-01 0.160D-01 0.611D-01-0.713D-01
 Coeff-Com: -0.535D-01 0.578D-01 0.363D+00-0.303D+00-0.902D+00 0.445D+00
 Coeff-Com:  0.140D+01
 Coeff:     -0.206D-04-0.362D-05 0.292D-04 0.575D-03 0.841D-03-0.232D-02
 Coeff:      0.619D-03-0.127D-02-0.111D-01 0.160D-01 0.611D-01-0.713D-01
 Coeff:     -0.535D-01 0.578D-01 0.363D+00-0.303D+00-0.902D+00 0.445D+00
 Coeff:      0.140D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.71D-06 MaxDP=6.22D-04 DE=-1.61D-06 OVMax= 2.37D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  8.83D-01  5.76D-01  1.03D+00  1.02D+00  1.31D+00
                    CP:  1.95D+00  2.33D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00  2.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2823.62728851991     Delta-E=       -0.000000738399 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728851991     IErMin=20 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.267D-05-0.309D-03 0.328D-04 0.311D-03-0.168D-02
 Coeff-Com:  0.617D-02-0.453D-03-0.240D-01-0.905D-03 0.549D-01 0.988D-02
 Coeff-Com: -0.922D-01-0.896D-01 0.308D+00 0.619D+00-0.695D+00-0.551D+00
 Coeff-Com:  0.339D+00 0.112D+01
 Coeff:      0.145D-04-0.267D-05-0.309D-03 0.328D-04 0.311D-03-0.168D-02
 Coeff:      0.617D-02-0.453D-03-0.240D-01-0.905D-03 0.549D-01 0.988D-02
 Coeff:     -0.922D-01-0.896D-01 0.308D+00 0.619D+00-0.695D+00-0.551D+00
 Coeff:      0.339D+00 0.112D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=2.87D-04 DE=-7.38D-07 OVMax= 1.09D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.62728873813     Delta-E=       -0.000000218227 Rises=F Damp=F
 DIIS: error= 5.59D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728873813     IErMin=20 ErrMin= 5.59D-06
 ErrMax= 5.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 2.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.550D-05-0.193D-04-0.171D-03-0.292D-03 0.632D-03 0.223D-03
 Coeff-Com:  0.289D-03 0.274D-02-0.579D-02-0.163D-01 0.245D-01 0.965D-02
 Coeff-Com: -0.267D-01-0.920D-01 0.125D+00 0.281D+00-0.180D+00-0.515D+00
 Coeff-Com:  0.672D-01 0.132D+01
 Coeff:      0.550D-05-0.193D-04-0.171D-03-0.292D-03 0.632D-03 0.223D-03
 Coeff:      0.289D-03 0.274D-02-0.579D-02-0.163D-01 0.245D-01 0.965D-02
 Coeff:     -0.267D-01-0.920D-01 0.125D+00 0.281D+00-0.180D+00-0.515D+00
 Coeff:      0.672D-01 0.132D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=1.66D-04 DE=-2.18D-07 OVMax= 6.35D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.00D+00
 E= -2823.62728884983     Delta-E=       -0.000000111698 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728884983     IErMin=20 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-08 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.541D-04-0.233D-03 0.770D-03-0.222D-02-0.568D-04
 Coeff-Com:  0.121D-01-0.244D-02-0.257D-01-0.423D-02 0.489D-01 0.437D-01
 Coeff-Com: -0.170D+00-0.384D+00 0.434D+00 0.351D+00-0.224D+00-0.770D+00
 Coeff-Com: -0.698D-01 0.176D+01
 Coeff:      0.137D-03-0.541D-04-0.233D-03 0.770D-03-0.222D-02-0.568D-04
 Coeff:      0.121D-01-0.244D-02-0.257D-01-0.423D-02 0.489D-01 0.437D-01
 Coeff:     -0.170D+00-0.384D+00 0.434D+00 0.351D+00-0.224D+00-0.770D+00
 Coeff:     -0.698D-01 0.176D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=1.71D-04 DE=-1.12D-07 OVMax= 6.54D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.00D+00  2.02D+00
 E= -2823.62728895854     Delta-E=       -0.000000108706 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728895854     IErMin=20 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03 0.430D-03-0.108D-02-0.148D-03-0.126D-03 0.144D-02
 Coeff-Com:  0.119D-02 0.811D-02-0.191D-01 0.394D-02 0.306D-01 0.432D-01
 Coeff-Com: -0.248D+00-0.152D+00 0.318D+00 0.467D+00-0.382D+00-0.158D+01
 Coeff-Com:  0.791D+00 0.172D+01
 Coeff:      0.224D-03 0.430D-03-0.108D-02-0.148D-03-0.126D-03 0.144D-02
 Coeff:      0.119D-02 0.811D-02-0.191D-01 0.394D-02 0.306D-01 0.432D-01
 Coeff:     -0.248D+00-0.152D+00 0.318D+00 0.467D+00-0.382D+00-0.158D+01
 Coeff:      0.791D+00 0.172D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=2.37D-04 DE=-1.09D-07 OVMax= 9.07D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.13D-07    CP:  1.00D+00  3.00D+00  2.96D+00
 E= -2823.62728906960     Delta-E=       -0.000000111062 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728906960     IErMin=20 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.75D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-04-0.379D-03 0.113D-02-0.819D-03-0.337D-02 0.318D-02
 Coeff-Com:  0.740D-02 0.158D-02-0.215D-01-0.180D-01 0.930D-01 0.160D+00
 Coeff-Com: -0.273D+00-0.130D+00 0.216D+00 0.457D+00-0.266D+00-0.119D+01
 Coeff-Com:  0.393D+00 0.157D+01
 Coeff:     -0.645D-04-0.379D-03 0.113D-02-0.819D-03-0.337D-02 0.318D-02
 Coeff:      0.740D-02 0.158D-02-0.215D-01-0.180D-01 0.930D-01 0.160D+00
 Coeff:     -0.273D+00-0.130D+00 0.216D+00 0.457D+00-0.266D+00-0.119D+01
 Coeff:      0.393D+00 0.157D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=2.19D-04 DE=-1.11D-07 OVMax= 8.38D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.62728911954     Delta-E=       -0.000000049937 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728911954     IErMin=20 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.89D-10 BMatP= 3.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.246D-03-0.477D-03 0.539D-03 0.857D-03-0.923D-03
 Coeff-Com: -0.183D-03-0.276D-03-0.112D-02 0.797D-02 0.332D-01-0.773D-02
 Coeff-Com: -0.453D-01-0.463D-01 0.981D-01 0.223D+00-0.220D+00-0.268D+00
 Coeff-Com:  0.124D+00 0.110D+01
 Coeff:      0.178D-03-0.246D-03-0.477D-03 0.539D-03 0.857D-03-0.923D-03
 Coeff:     -0.183D-03-0.276D-03-0.112D-02 0.797D-02 0.332D-01-0.773D-02
 Coeff:     -0.453D-01-0.463D-01 0.981D-01 0.223D+00-0.220D+00-0.268D+00
 Coeff:      0.124D+00 0.110D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.06D-07 MaxDP=4.43D-05 DE=-4.99D-08 OVMax= 1.70D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2823.62728912397     Delta-E=       -0.000000004434 Rises=F Damp=F
 DIIS: error= 9.51D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912397     IErMin=20 ErrMin= 9.51D-07
 ErrMax= 9.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-10 BMatP= 7.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03 0.315D-03 0.154D-02-0.146D-02-0.240D-02-0.410D-03
 Coeff-Com:  0.656D-02 0.483D-02-0.248D-01-0.458D-01 0.722D-01 0.377D-01
 Coeff-Com: -0.589D-01-0.111D+00 0.776D-01 0.283D+00-0.114D+00-0.380D+00
 Coeff-Com:  0.755D-01 0.118D+01
 Coeff:     -0.276D-03 0.315D-03 0.154D-02-0.146D-02-0.240D-02-0.410D-03
 Coeff:      0.656D-02 0.483D-02-0.248D-01-0.458D-01 0.722D-01 0.377D-01
 Coeff:     -0.589D-01-0.111D+00 0.776D-01 0.283D+00-0.114D+00-0.380D+00
 Coeff:      0.755D-01 0.118D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=1.50D-05 DE=-4.43D-09 OVMax= 5.77D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.18D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.38D+00
 E= -2823.62728912555     Delta-E=       -0.000000001577 Rises=F Damp=F
 DIIS: error= 9.26D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912555     IErMin=20 ErrMin= 9.26D-07
 ErrMax= 9.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-10 BMatP= 4.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03 0.573D-04-0.513D-03-0.304D-03 0.694D-03 0.817D-03
 Coeff-Com: -0.244D-03-0.765D-02-0.137D-01 0.108D-01 0.193D-01 0.133D-01
 Coeff-Com: -0.474D-01-0.902D-01 0.106D+00 0.115D+00-0.607D-01-0.534D+00
 Coeff-Com:  0.168D-01 0.147D+01
 Coeff:      0.172D-03 0.573D-04-0.513D-03-0.304D-03 0.694D-03 0.817D-03
 Coeff:     -0.244D-03-0.765D-02-0.137D-01 0.108D-01 0.193D-01 0.133D-01
 Coeff:     -0.474D-01-0.902D-01 0.106D+00 0.115D+00-0.607D-01-0.534D+00
 Coeff:      0.168D-01 0.147D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.09D-05 DE=-1.58D-09 OVMax= 4.22D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.64D+00  2.37D+00
 E= -2823.62728912691     Delta-E=       -0.000000001366 Rises=F Damp=F
 DIIS: error= 7.69D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912691     IErMin=20 ErrMin= 7.69D-07
 ErrMax= 7.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-10 BMatP= 2.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-03 0.120D-02-0.363D-03 0.492D-03-0.314D-02-0.138D-02
 Coeff-Com:  0.198D-01 0.292D-01-0.662D-01-0.234D-01 0.683D-01 0.945D-01
 Coeff-Com: -0.120D+00-0.246D+00 0.158D+00 0.371D+00-0.259D+00-0.115D+01
 Coeff-Com:  0.326D+00 0.181D+01
 Coeff:     -0.436D-03 0.120D-02-0.363D-03 0.492D-03-0.314D-02-0.138D-02
 Coeff:      0.198D-01 0.292D-01-0.662D-01-0.234D-01 0.683D-01 0.945D-01
 Coeff:     -0.120D+00-0.246D+00 0.158D+00 0.371D+00-0.259D+00-0.115D+01
 Coeff:      0.326D+00 0.181D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=1.70D-05 DE=-1.37D-09 OVMax= 6.74D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.93D+00  3.00D+00  2.65D+00
 E= -2823.62728912831     Delta-E=       -0.000000001401 Rises=F Damp=F
 DIIS: error= 4.58D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912831     IErMin=20 ErrMin= 4.58D-07
 ErrMax= 4.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-11 BMatP= 2.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-03-0.686D-03 0.784D-03-0.122D-02-0.106D-02 0.992D-02
 Coeff-Com:  0.172D-01-0.249D-01-0.193D-01 0.965D-02 0.662D-01 0.233D-01
 Coeff-Com: -0.162D+00-0.237D-01 0.182D+00 0.265D+00-0.504D+00-0.870D+00
 Coeff-Com:  0.774D+00 0.126D+01
 Coeff:      0.332D-03-0.686D-03 0.784D-03-0.122D-02-0.106D-02 0.992D-02
 Coeff:      0.172D-01-0.249D-01-0.193D-01 0.965D-02 0.662D-01 0.233D-01
 Coeff:     -0.162D+00-0.237D-01 0.182D+00 0.265D+00-0.504D+00-0.870D+00
 Coeff:      0.774D+00 0.126D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=1.38D-05 DE=-1.40D-09 OVMax= 5.67D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.65D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2823.62728912892     Delta-E=       -0.000000000607 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912892     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-11 BMatP= 8.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-03 0.341D-03-0.859D-03-0.262D-02-0.350D-02 0.280D-02
 Coeff-Com:  0.137D-01-0.574D-03-0.220D-01-0.102D-01 0.411D-01 0.287D-01
 Coeff-Com: -0.464D-01-0.602D-01 0.121D+00 0.224D+00-0.273D+00-0.381D+00
 Coeff-Com:  0.255D+00 0.111D+01
 Coeff:      0.475D-03 0.341D-03-0.859D-03-0.262D-02-0.350D-02 0.280D-02
 Coeff:      0.137D-01-0.574D-03-0.220D-01-0.102D-01 0.411D-01 0.287D-01
 Coeff:     -0.464D-01-0.602D-01 0.121D+00 0.224D+00-0.273D+00-0.381D+00
 Coeff:      0.255D+00 0.111D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.95D-08 MaxDP=5.86D-06 DE=-6.07D-10 OVMax= 2.44D-05

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  2.50D+00  1.55D+00
 E= -2823.62728912901     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 9.61D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.62728912901     IErMin=20 ErrMin= 9.61D-08
 ErrMax= 9.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.42D-12 BMatP= 2.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.505D-03 0.773D-03 0.102D-02-0.172D-02-0.588D-02 0.481D-02
 Coeff-Com:  0.628D-02-0.350D-02-0.151D-01 0.172D-02 0.375D-01-0.302D-02
 Coeff-Com: -0.501D-01-0.276D-01 0.141D+00 0.121D+00-0.210D+00-0.225D+00
 Coeff-Com:  0.136D+00 0.109D+01
 Coeff:     -0.505D-03 0.773D-03 0.102D-02-0.172D-02-0.588D-02 0.481D-02
 Coeff:      0.628D-02-0.350D-02-0.151D-01 0.172D-02 0.375D-01-0.302D-02
 Coeff:     -0.501D-01-0.276D-01 0.141D+00 0.121D+00-0.210D+00-0.225D+00
 Coeff:      0.136D+00 0.109D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=1.91D-06 DE=-9.00D-11 OVMax= 7.44D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  6.96D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  2.21D+00  3.00D+00  3.00D+00  2.64D+00  1.72D+00
                    CP:  1.17D+00
 E= -2823.62728912900     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 8.77D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.62728912901     IErMin=20 ErrMin= 8.77D-08
 ErrMax= 8.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-12 BMatP= 6.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04 0.242D-03 0.538D-03-0.122D-02-0.423D-03 0.731D-03
 Coeff-Com:  0.144D-02-0.192D-02-0.424D-02 0.456D-02 0.460D-02-0.226D-02
 Coeff-Com: -0.241D-01 0.178D-01 0.605D-01-0.378D-01-0.610D-01-0.289D-01
 Coeff-Com:  0.728D-01 0.999D+00
 Coeff:     -0.156D-04 0.242D-03 0.538D-03-0.122D-02-0.423D-03 0.731D-03
 Coeff:      0.144D-02-0.192D-02-0.424D-02 0.456D-02 0.460D-02-0.226D-02
 Coeff:     -0.241D-01 0.178D-01 0.605D-01-0.378D-01-0.610D-01-0.289D-01
 Coeff:      0.728D-01 0.999D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.09D-09 MaxDP=6.59D-07 DE= 5.46D-12 OVMax= 2.51D-06

 Error on total polarization charges =  0.00889
 SCF Done:  E(UBHandHLYP) =  -2823.62728913     A.U. after   32 cycles
            NFock= 32  Conv=0.81D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7622 S= 0.9185
 <L.S>= 0.000000000000E+00
 KE= 2.819818542671D+03 PE=-1.014277916483D+04 EE= 2.766313948901D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7622,   after     0.7977
 Leave Link  502 at Wed Mar 31 21:22:58 2021, MaxMem=  4294967296 cpu:      7894.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.48427385D+02


 **** Warning!!: The largest beta MO coefficient is  0.45022848D+02

 Leave Link  801 at Wed Mar 31 21:22:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 21:23:01 2021, MaxMem=  4294967296 cpu:        38.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 21:23:01 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 21:30:06 2021, MaxMem=  4294967296 cpu:      6689.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.03D+02 2.32D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 7.83D+00 4.64D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.60D-01 8.40D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 3.56D-03 5.85D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 4.83D-05 4.77D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 5.57D-07 4.91D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 6.03D-09 3.93D-06.
     50 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 5.04D-11 5.25D-07.
      6 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.83D-13 4.24D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.66D-15 3.83D-09.
      1 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.70D-16 1.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   711 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      148.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 22:05:24 2021, MaxMem=  4294967296 cpu:     33826.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Wed Mar 31 22:05:35 2021, MaxMem=  4294967296 cpu:       179.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 22:05:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 22:10:58 2021, MaxMem=  4294967296 cpu:      5175.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.13459512D+00-3.66493516D+00 1.54591304D+00
 Polarizability= 1.54325432D+02 2.15054244D+00 1.49752568D+02
                -4.59559454D+00-9.01639606D+00 1.41791328D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001096790    0.001231534   -0.000492257
      2        6           0.000187291    0.000586509    0.000363261
      3        7          -0.005284260   -0.000042472    0.001197612
      4        1           0.000195008   -0.000223853    0.000256357
      5        1          -0.000173285   -0.000143945   -0.000305113
      6        1           0.000714007    0.001392966    0.000583340
      7        1           0.000031871   -0.000430990   -0.000095403
      8        8          -0.000789056   -0.000172125   -0.000056686
      9        8          -0.000253676   -0.000337585   -0.000090768
     10        1          -0.000037222   -0.000382694   -0.000350572
     11        1           0.000052754    0.000307714    0.000321953
     12        6          -0.007115003    0.016203174   -0.006352034
     13        6           0.001540374   -0.005795829    0.001876397
     14        7           0.000081435    0.001603033   -0.001812358
     15        1          -0.000298682   -0.000603922    0.000350815
     16        1           0.002121236    0.000285368   -0.001419535
     17        1           0.000853004    0.000167456    0.000501607
     18        1          -0.000206927   -0.001014587    0.000823730
     19        1          -0.000046269    0.000150573   -0.000531535
     20        8          -0.000900360    0.001780108    0.005302454
     21        1           0.001043493    0.001424674   -0.004280337
     22        8           0.030873037   -0.025268473    0.007287632
     23        1          -0.001661078    0.002773414    0.005696285
     24        8          -0.003787908    0.002778373    0.001684231
     25        1          -0.000398596    0.000145282    0.000434527
     26        1           0.000076829    0.000441326   -0.000972240
     27        8          -0.000791588   -0.005491233   -0.008832178
     28        1           0.002753143    0.002022741    0.000918810
     29        1           0.000539226   -0.000771896    0.002824519
     30       29          -0.022523086    0.003322801   -0.000008139
     31       17           0.002107499    0.004062557   -0.004824374
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030873037 RMS     0.005590748
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 31 22:10:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.104961184 RMS     0.015534938
 Search for a local minimum.
 Step number   5 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15535D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02405  -0.00776   0.00113   0.00151   0.00205
     Eigenvalues ---    0.00240   0.00332   0.00500   0.00666   0.00708
     Eigenvalues ---    0.00840   0.00947   0.01112   0.02418   0.02778
     Eigenvalues ---    0.03104   0.03729   0.03916   0.04005   0.04110
     Eigenvalues ---    0.04363   0.04488   0.04772   0.04922   0.05082
     Eigenvalues ---    0.05183   0.05221   0.05404   0.05745   0.06100
     Eigenvalues ---    0.06306   0.06847   0.07329   0.07624   0.07658
     Eigenvalues ---    0.07978   0.08764   0.09025   0.09320   0.09952
     Eigenvalues ---    0.10262   0.10393   0.11231   0.11792   0.12001
     Eigenvalues ---    0.12401   0.13851   0.14442   0.14800   0.15725
     Eigenvalues ---    0.16645   0.17001   0.17404   0.19294   0.20836
     Eigenvalues ---    0.22144   0.22336   0.23520   0.24782   0.27830
     Eigenvalues ---    0.29578   0.31422   0.32102   0.32192   0.33322
     Eigenvalues ---    0.34906   0.35419   0.36398   0.36501   0.37139
     Eigenvalues ---    0.37214   0.37594   0.43682   0.43969   0.45092
     Eigenvalues ---    0.45612   0.46109   0.46392   0.46486   0.47093
     Eigenvalues ---    0.53939   0.55811   0.56291   0.56391   0.56470
     Eigenvalues ---    0.79252   3.95879
 Eigenvalue     1 is  -2.41D-02 should be greater than     0.000000 Eigenvector:
                          D49       D38       D37       D39       A39
   1                   -0.66678   0.41601   0.33233   0.29655  -0.20552
                          D57       D58       A44       A43       D59
   1                    0.20164   0.12882  -0.12089   0.09624   0.08967
 Eigenvalue     2 is  -7.76D-03 should be greater than     0.000000 Eigenvector:
                          D52       D50       D51       D49       D57
   1                    0.54780   0.49447   0.44158  -0.26990  -0.15235
                          D58       D38       R23       A39       D59
   1                   -0.14195  -0.13874   0.11882  -0.10949  -0.10608
 RFO step:  Lambda=-2.52333041D-02 EMin=-2.40537222D-02
 I=     1 Eig=   -2.41D-02 Dot1=  1.10D-03
 I=     1 Stepn=  3.75D-01 RXN=   3.75D-01 EDone=F
 I=     2 Eig=   -7.76D-03 Dot1=  1.00D-04
 I=     2 Stepn=  1.88D-01 RXN=   4.19D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.20D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.19D-01 in eigenvector direction(s).  Step.Grad= -6.65D-04.
 Quintic linear search produced a step of -0.01270.
 Iteration  1 RMS(Cart)=  0.05091427 RMS(Int)=  0.01171748
 Iteration  2 RMS(Cart)=  0.09072192 RMS(Int)=  0.00161550
 Iteration  3 RMS(Cart)=  0.00329795 RMS(Int)=  0.00006061
 Iteration  4 RMS(Cart)=  0.00000482 RMS(Int)=  0.00006059
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006059
 ITry= 1 IFail=0 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89525   0.00008   0.00002   0.00046   0.00048   2.89573
    R2        2.79879  -0.00030  -0.00006   0.00031   0.00026   2.79904
    R3        2.04468   0.00024   0.00001  -0.00006  -0.00005   2.04463
    R4        2.04191  -0.00021   0.00000  -0.00004  -0.00004   2.04187
    R5        2.55301  -0.00031   0.00002  -0.00004  -0.00001   2.55300
    R6        2.65950  -0.00014  -0.00002  -0.00029  -0.00031   2.65919
    R7        2.05896   0.00008  -0.00001   0.00014   0.00013   2.05909
    R8        1.91235  -0.00122  -0.00004  -0.00013  -0.00017   1.91218
    R9        1.90941  -0.00013  -0.00002   0.00049   0.00047   1.90988
   R10        3.89794   0.00186  -0.00052  -0.01320  -0.01372   3.88422
   R11        1.80425  -0.00038   0.00000  -0.00002  -0.00002   1.80423
   R12        2.92349   0.00005  -0.00021  -0.00910  -0.00930   2.91418
   R13        2.60835   0.00082  -0.00001   0.00237   0.00236   2.61071
   R14        2.63352  -0.03788  -0.00048   0.00532   0.00484   2.63836
   R15        2.04671   0.00343   0.00023   0.00059   0.00082   2.04753
   R16        2.80501   0.00020   0.00003   0.00070   0.00073   2.80574
   R17        2.03932  -0.00035   0.00000  -0.00030  -0.00030   2.03902
   R18        2.03821   0.00035   0.00000   0.00130   0.00130   2.03951
   R19        1.91557   0.00082   0.00002   0.00040   0.00042   1.91599
   R20        1.91914  -0.00113  -0.00003   0.00015   0.00012   1.91926
   R21        1.92135   0.00011   0.00000  -0.00060  -0.00061   1.92074
   R22        1.81183   0.02749  -0.00002  -0.00072  -0.00074   1.81109
   R23        3.72996   0.02745   0.00026   0.02234   0.02260   3.75256
   R24        1.80726  -0.00015   0.00001  -0.00012  -0.00010   1.80715
   R25        1.80696  -0.00101   0.00001  -0.00016  -0.00015   1.80681
   R26        3.84391   0.00422  -0.00053   0.00555   0.00502   3.84893
   R27        1.81016   0.00034   0.00002   0.00009   0.00011   1.81027
   R28        1.84491  -0.00028  -0.00006  -0.00130  -0.00136   1.84355
   R29        3.77224   0.00819   0.00032  -0.00376  -0.00344   3.76881
   R30        4.19903   0.00650  -0.00015   0.01430   0.01415   4.21317
    A1        1.92783   0.00194  -0.00007   0.00254   0.00247   1.93030
    A2        1.88543  -0.00056   0.00001  -0.00051  -0.00050   1.88493
    A3        1.90733  -0.00060   0.00005  -0.00071  -0.00066   1.90666
    A4        1.92991  -0.00103  -0.00005  -0.00115  -0.00119   1.92872
    A5        1.90653  -0.00009   0.00007  -0.00007   0.00000   1.90653
    A6        1.90652   0.00032   0.00000  -0.00014  -0.00013   1.90639
    A7        1.88429   0.00067  -0.00017   0.00119   0.00103   1.88532
    A8        1.88218  -0.00033   0.00004   0.00184   0.00188   1.88406
    A9        1.89756   0.00021   0.00003  -0.00171  -0.00168   1.89588
   A10        1.96656   0.00016   0.00000   0.00012   0.00011   1.96667
   A11        1.89439  -0.00037   0.00010  -0.00125  -0.00115   1.89324
   A12        1.93708  -0.00030   0.00000  -0.00021  -0.00021   1.93686
   A13        1.87834   0.00025   0.00012   0.00124   0.00136   1.87970
   A14        1.87180  -0.00045   0.00022  -0.00027  -0.00005   1.87175
   A15        2.09052   0.00160  -0.00014  -0.00133  -0.00147   2.08904
   A16        1.82424  -0.00014  -0.00002  -0.00090  -0.00092   1.82332
   A17        1.89817  -0.00089  -0.00011  -0.00214  -0.00226   1.89591
   A18        1.88312  -0.00057  -0.00005   0.00344   0.00339   1.88651
   A19        1.93946  -0.00040  -0.00005  -0.00075  -0.00080   1.93865
   A20        1.95483  -0.00572   0.00010   0.01096   0.01096   1.96578
   A21        1.78586   0.00712   0.00140   0.00946   0.01075   1.79661
   A22        1.91691  -0.00056  -0.00022   0.00906   0.00884   1.92575
   A23        2.03281   0.00745  -0.00059   0.00507   0.00431   2.03713
   A24        1.85996   0.00009   0.00006  -0.00900  -0.00900   1.85096
   A25        1.91242  -0.00881  -0.00080  -0.02501  -0.02583   1.88659
   A26        1.88445   0.00179   0.00013   0.01356   0.01369   1.89814
   A27        1.94668  -0.00141  -0.00005  -0.00536  -0.00542   1.94126
   A28        1.90847   0.00152   0.00013  -0.00142  -0.00131   1.90715
   A29        1.90267  -0.00020  -0.00003  -0.00216  -0.00217   1.90050
   A30        1.89598  -0.00202  -0.00019  -0.00144  -0.00164   1.89433
   A31        1.92449   0.00030   0.00000  -0.00278  -0.00280   1.92170
   A32        1.96090  -0.00005   0.00003   0.00029   0.00032   1.96122
   A33        1.93040   0.00075   0.00002  -0.00403  -0.00401   1.92640
   A34        1.92936  -0.00008  -0.00005   0.00342   0.00337   1.93273
   A35        1.87599  -0.00054  -0.00003   0.00081   0.00078   1.87676
   A36        1.87761   0.00028   0.00001  -0.00110  -0.00109   1.87652
   A37        1.88683  -0.00040   0.00002   0.00063   0.00066   1.88749
   A38        1.98401   0.09340  -0.00095  -0.00132  -0.00227   1.98174
   A39        2.87091   0.10496  -0.00031  -0.09760  -0.09791   2.77299
   A40        1.87977  -0.00054   0.00002  -0.00114  -0.00111   1.87866
   A41        1.96220   0.00058   0.00010  -0.00363  -0.00353   1.95867
   A42        2.19352   0.00031  -0.00019   0.00361   0.00343   2.19695
   A43        1.93696  -0.02515  -0.00075   0.02400   0.02345   1.96041
   A44        2.17423  -0.02227  -0.00015  -0.04207  -0.04223   2.13200
   A45        1.49619   0.08513   0.00150   0.01729   0.01892   1.51511
   A46        1.85198   0.01063   0.00022   0.00320   0.00351   1.85549
   A47        2.02999  -0.01109  -0.00108  -0.02012  -0.02132   2.00867
   A48        1.96684  -0.03147   0.00020   0.01606   0.01654   1.98338
   A49        1.59030  -0.00363  -0.00023   0.00601   0.00584   1.59614
   A50        1.48955   0.00533   0.00062   0.00733   0.00798   1.49753
   A51        1.56513   0.00110   0.00011   0.00194   0.00208   1.56721
   A52        1.63087  -0.00347  -0.00055  -0.00993  -0.01048   1.62039
   A53        3.12042   0.00186   0.00007  -0.00260  -0.00249   3.11793
   A54        3.19600  -0.00237  -0.00043  -0.00799  -0.00840   3.18760
   A55        3.11099  -0.00233  -0.00041   0.02536   0.02495   3.13594
   A56        3.36709   0.00574  -0.00068   0.00532   0.00481   3.37191
    D1       -1.23445  -0.00066   0.00002  -0.00117  -0.00116  -1.23561
    D2        0.89504  -0.00027  -0.00006   0.00074   0.00068   0.89572
    D3        2.99677  -0.00071  -0.00003   0.00058   0.00055   2.99732
    D4        2.93592  -0.00022   0.00012  -0.00098  -0.00087   2.93506
    D5       -1.21777   0.00017   0.00004   0.00093   0.00097  -1.21680
    D6        0.88396  -0.00026   0.00008   0.00077   0.00085   0.88481
    D7        0.86344   0.00006   0.00008  -0.00013  -0.00004   0.86340
    D8        2.99293   0.00044   0.00001   0.00178   0.00179   2.99473
    D9       -1.18852   0.00001   0.00004   0.00163   0.00167  -1.18686
   D10       -1.31193   0.00021   0.00016   0.00342   0.00358  -1.30835
   D11        3.01707   0.00046   0.00002   0.00401   0.00404   3.02110
   D12        0.86592   0.00045   0.00000   0.00053   0.00053   0.86645
   D13        0.77421   0.00010   0.00009   0.00369   0.00377   0.77798
   D14       -1.17998   0.00035  -0.00005   0.00428   0.00423  -1.17575
   D15        2.95206   0.00034  -0.00007   0.00079   0.00072   2.95278
   D16        2.87288  -0.00020   0.00011   0.00276   0.00287   2.87575
   D17        0.91869   0.00006  -0.00003   0.00335   0.00332   0.92201
   D18       -1.23245   0.00004  -0.00005  -0.00013  -0.00018  -1.23264
   D19        2.65924  -0.00028   0.00002  -0.00287  -0.00285   2.65638
   D20       -1.54613   0.00042  -0.00017  -0.00011  -0.00028  -1.54640
   D21        0.58252  -0.00016  -0.00004  -0.00180  -0.00184   0.58068
   D22        1.26300  -0.00285   0.00065   0.00145   0.00216   1.26516
   D23       -1.65482   0.00280  -0.00003   0.00860   0.00851  -1.64631
   D24       -2.85181  -0.00204   0.00061   0.00015   0.00081  -2.85100
   D25        0.51355   0.00361  -0.00007   0.00729   0.00716   0.52071
   D26       -0.88265  -0.00293   0.00050  -0.00023   0.00033  -0.88232
   D27        2.48272   0.00272  -0.00018   0.00692   0.00668   2.48939
   D28       -0.86281   0.00489   0.00005   0.00783   0.00790  -0.85492
   D29       -2.95287   0.00484   0.00003   0.00502   0.00508  -2.94780
   D30        1.19711   0.00434  -0.00002   0.01306   0.01306   1.21017
   D31       -3.05281  -0.00562  -0.00026  -0.01059  -0.01090  -3.06370
   D32        1.14032  -0.00567  -0.00028  -0.01340  -0.01372   1.12660
   D33       -0.99288  -0.00617  -0.00034  -0.00536  -0.00573  -0.99862
   D34        1.20030   0.00106   0.00005   0.00937   0.00943   1.20973
   D35       -0.88976   0.00100   0.00002   0.00656   0.00661  -0.88315
   D36       -3.02296   0.00051  -0.00003   0.01460   0.01459  -3.00837
   D37       -1.44713  -0.00415  -0.00010   0.10543   0.10527  -1.34186
   D38        0.59981   0.00619   0.00140   0.12999   0.13139   0.73121
   D39        2.73940  -0.00021   0.00007   0.09376   0.09388   2.83328
   D40       -1.24334   0.00068   0.00004   0.00146   0.00150  -1.24184
   D41        2.94352   0.00088   0.00005   0.00303   0.00307   2.94660
   D42        0.85433   0.00096   0.00004   0.00263   0.00267   0.85701
   D43        0.87428  -0.00007   0.00005   0.00185   0.00190   0.87618
   D44       -1.22205   0.00013   0.00005   0.00342   0.00347  -1.21858
   D45        2.97195   0.00020   0.00004   0.00302   0.00307   2.97502
   D46        2.97192  -0.00102  -0.00008  -0.00365  -0.00373   2.96819
   D47        0.87560  -0.00082  -0.00008  -0.00208  -0.00216   0.87344
   D48       -1.21359  -0.00075  -0.00008  -0.00248  -0.00256  -1.21615
   D49       -0.61759  -0.03612   0.00220  -0.30065  -0.29845  -0.91603
   D50        2.26783   0.00980   0.00109   0.09412   0.09538   2.36321
   D51       -1.76915  -0.02635   0.00044   0.08392   0.08457  -1.68458
   D52        0.23323  -0.00885   0.00178   0.10642   0.10783   0.34105
   D53        3.10347   0.00124   0.00017  -0.01476  -0.01459   3.08888
   D54       -0.07260  -0.00070  -0.00021   0.00921   0.00899  -0.06361
   D55        0.75544   0.00097   0.00023  -0.01226  -0.01202   0.74342
   D56       -2.42063  -0.00097  -0.00015   0.01172   0.01156  -2.40907
   D57       -1.46565  -0.00044  -0.00132   0.04705   0.04561  -1.42004
   D58        1.70654   0.00189  -0.00091   0.02169   0.02066   1.72720
   D59        2.87464  -0.01370  -0.00103   0.01374   0.01278   2.88742
   D60       -0.23635  -0.01137  -0.00062  -0.01162  -0.01217  -0.24851
   D61        0.73070   0.00768  -0.00064   0.01196   0.01138   0.74208
   D62       -2.38029   0.01001  -0.00023  -0.01340  -0.01357  -2.39386
         Item               Value     Threshold  Converged?
 Maximum Force            0.104961     0.000450     NO 
 RMS     Force            0.015535     0.000300     NO 
 Maximum Displacement     0.453282     0.001800     NO 
 RMS     Displacement     0.111264     0.001200     NO 
 Predicted change in Energy=-3.043309D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 22:10:59 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.777348   -0.906055    1.139621
      2          6           0       -3.306604   -0.916342   -0.298396
      3          7           0       -1.296898   -0.860373    1.149699
      4          1           0       -3.132315   -1.801216    1.632918
      5          1           0       -3.163785   -0.038630    1.655129
      6          1           0       -0.959015   -1.780305    0.897776
      7          1           0       -1.007430   -0.739403    2.110436
      8          8           0       -3.092029    0.306340   -0.831481
      9          8           0       -2.639399   -1.938355   -0.998741
     10          1           0       -4.380643   -1.098146   -0.272643
     11          1           0       -3.179972   -2.277295   -1.708997
     12          6           0        2.416177   -0.564887    0.934150
     13          6           0        3.511837    0.121145    0.093303
     14          7           0        4.537878   -0.888894   -0.269323
     15          1           0        3.985884    0.918208    0.644864
     16          1           0        3.074568    0.507321   -0.814699
     17          1           0        5.097743   -1.173184    0.526741
     18          1           0        5.170463   -0.514456   -0.970133
     19          1           0        4.101757   -1.724113   -0.650511
     20          8           0        1.960042   -1.735562    0.359627
     21          1           0        1.359832   -1.593510   -0.373912
     22          8           0        1.477681    0.452863    1.114914
     23          1           0        2.805357   -0.840439    1.907083
     24          8           0       -0.875299    2.036999    1.263254
     25          1           0       -0.507110    2.881221    1.005878
     26          1           0       -0.871815    1.998542    2.218597
     27          8           0       -0.201909   -0.892855   -1.380548
     28          1           0        0.036566   -0.590055   -2.257543
     29          1           0       -1.026225   -1.404632   -1.482105
     30         29           0       -0.313516    0.536123    0.006198
     31         17           0        0.746644    2.018977   -1.277525
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532354   0.000000
     3  N    1.481189   2.477707   0.000000
     4  H    1.081970   2.131514   2.118359   0.000000
     5  H    1.080513   2.146401   2.101425   1.763007   0.000000
     6  H    2.032027   2.772802   1.011882   2.294363   2.909986
     7  H    2.025553   3.334663   1.010663   2.422934   2.312628
     8  O    2.335415   1.350989   2.916983   3.242943   2.511450
     9  O    2.378501   1.407181   2.753208   2.680933   3.305596
    10  H    2.145214   1.089622   3.404274   2.384071   2.513886
    11  H    3.187009   1.964185   3.704832   3.375991   4.040944
    12  C    5.208773   5.864547   3.731045   5.727351   5.650905
    13  C    6.457845   6.908034   5.020286   7.085947   6.857751
    14  N    7.449694   7.844583   6.004918   7.955043   7.983863
    15  H    7.022394   7.578634   5.596962   7.683767   7.283813
    16  H    6.329448   6.558409   4.983890   7.060140   6.731653
    17  H    7.903420   8.448661   6.432524   8.327780   8.415065
    18  H    8.232382   8.513132   6.814698   8.795894   8.750891
    19  H    7.155130   7.460582   5.756064   7.586290   7.806723
    20  O    4.872303   5.370445   3.463788   5.249542   5.550811
    21  H    4.458658   4.715918   3.149142   4.924418   5.195938
    22  O    4.466827   5.173157   3.069867   5.157642   4.698575
    23  H    5.635592   6.498150   4.171632   6.021147   6.028020
    24  O    3.506371   4.131853   2.930085   4.467960   3.114316
    25  H    4.417615   4.894872   3.826744   5.404637   4.000622
    26  H    3.637571   4.556314   3.081660   4.459937   3.117802
    27  O    3.603375   3.287968   2.757210   4.300393   4.326401
    28  H    4.422521   3.888638   3.668855   5.161822   5.084813
    29  H    3.191936   2.615286   2.701087   3.781040   4.034521
    30  Cu   3.071643   3.340809   2.055440   4.006869   3.342656
    31  Cl   5.178505   5.099373   4.284639   6.173401   5.303363
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.598863   0.000000
     8  O    3.448792   3.754198   0.000000
     9  O    2.538789   3.710497   2.295977   0.000000
    10  H    3.680049   4.145639   1.986304   2.065212   0.000000
    11  H    3.460479   4.655439   2.730007   0.954758   2.212491
    12  C    3.587546   3.624250   5.849515   5.584024   6.923689
    13  C    4.924552   5.023260   6.670875   6.578131   7.994487
    14  N    5.689690   6.036227   7.743390   7.290180   8.920976
    15  H    5.638968   5.461571   7.256089   7.399714   8.654841
    16  H    4.943238   5.174306   6.169894   6.218088   7.645359
    17  H    6.098409   6.322136   8.432445   7.923128   9.512332
    18  H    6.531613   6.907016   8.304319   7.938656   9.594312
    19  H    5.292615   5.890355   7.477035   6.753543   8.513855
    20  O    2.968586   3.586580   5.577771   4.800120   6.403933
    21  H    2.651252   3.536300   4.861879   4.062410   5.762698
    22  O    3.312353   2.930587   4.969122   5.209205   6.216985
    23  H    4.009058   3.819542   6.602575   6.268540   7.513735
    24  O    3.835673   2.905784   3.506705   4.902255   4.947276
    25  H    4.684626   3.818283   4.085059   5.638569   5.698617
    26  H    4.003980   2.743434   4.134715   5.382822   5.301662
    27  O    2.559598   3.585998   3.176844   2.679590   4.327980
    28  H    3.516236   4.493492   3.553208   3.250121   4.869263
    29  H    2.410287   3.653660   2.760124   1.766587   3.578945
    30  Cu   2.564648   2.556619   2.911123   3.541564   4.392050
    31  Cl   4.698484   4.707835   4.226996   5.215696   6.084021
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.421483   0.000000
    13  C    7.333560   1.542120   0.000000
    14  N    7.972799   2.460679   1.484735   0.000000
    15  H    8.191544   2.178816   1.079004   2.099060   0.000000
    16  H    6.904573   2.154434   1.079262   2.094787   1.769082
    17  H    8.645123   2.779713   2.092428   1.013897   2.371520
    18  H    8.566405   3.348870   2.070248   1.015630   2.462513
    19  H    7.379023   2.587689   2.075148   1.016413   2.945044
    20  O    5.567084   1.381526   2.434410   2.785257   3.350804
    21  H    4.781196   1.971029   2.790960   3.256900   3.773961
    22  O    6.092780   1.396161   2.300329   3.616798   2.593949
    23  H    7.138960   1.083507   2.171072   2.782215   2.465701
    24  O    5.723541   4.208555   4.928108   6.341303   5.026450
    25  H    6.412879   4.519559   4.960115   6.425870   4.916375
    26  H    6.247908   4.362553   5.220910   6.617538   5.219291
    27  O    3.300517   3.509953   4.122177   4.868308   4.991979
    28  H    3.673391   3.981216   4.255560   4.929922   5.127956
    29  H    2.334876   4.288775   5.040229   5.718048   5.919528
    30  Cu   4.367354   3.086186   3.848782   5.063853   4.363339
    31  Cl   5.836303   3.788826   3.623152   4.883200   3.924276
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.952423   0.000000
    18  H    2.336871   1.637022   0.000000
    19  H    2.461986   1.637508   1.645467   0.000000
    20  O    2.766176   3.192078   3.683227   2.368006   0.000000
    21  H    2.747381   3.867794   4.005091   2.758934   0.958389
    22  O    2.505278   4.011836   4.349686   3.839495   2.364812
    23  H    3.049103   2.696498   3.738765   3.000470   1.977479
    24  O    4.717971   6.820921   6.931752   6.525300   4.804989
    25  H    4.666724   6.934129   6.904352   6.722676   5.274387
    26  H    5.196014   6.968346   7.279580   6.842979   5.041698
    27  O    3.607766   5.639384   5.401298   4.443590   2.900414
    28  H    3.537723   5.805841   5.293396   4.516018   3.444056
    29  H    4.573565   6.449187   6.281200   5.204788   3.524100
    30  Cu   3.486232   5.698634   5.668419   5.003456   3.233347
    31  Cl   2.813990   5.690108   5.107147   5.065634   4.271903
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.533404   0.000000
    23  H    2.803497   2.015659   0.000000
    24  O    4.566916   2.840424   4.716078   0.000000
    25  H    5.041082   3.138185   5.063136   0.956304   0.000000
    26  H    4.960261   3.021154   4.656012   0.956123   1.543638
    27  O    1.985767   3.295347   4.455886   4.003396   4.475692
    28  H    2.511179   3.812867   5.007295   4.486526   4.795337
    29  H    2.637619   4.057628   5.146448   4.405064   4.982777
    30  Cu   2.734943   2.108216   3.903288   2.036767   2.556623
    31  Cl   3.773934   2.951422   4.749345   3.014396   2.743956
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.665061   0.000000
    28  H    5.249935   0.957955   0.000000
    29  H    5.029973   0.975564   1.547374   0.000000
    30  Cu   2.710180   1.994366   2.552519   2.547455   0.000000
    31  Cl   3.852622   3.064169   2.876055   3.860830   2.229515
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.41D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.839294   -0.810643    1.182858
      2          6           0       -3.399480   -0.706654   -0.239635
      3          7           0       -1.358885   -0.851886    1.158188
      4          1           0       -3.236102   -1.710732    1.633461
      5          1           0       -3.162033    0.046434    1.756239
      6          1           0       -1.081978   -1.773759    0.846136
      7          1           0       -1.041828   -0.803917    2.116631
      8          8           0       -3.124142    0.530329   -0.707862
      9          8           0       -2.809781   -1.723418   -1.013329
     10          1           0       -4.481624   -0.826811   -0.197155
     11          1           0       -3.384956   -1.988534   -1.727787
     12          6           0        2.359607   -0.761053    0.866194
     13          6           0        3.475574   -0.092342    0.038197
     14          7           0        4.431470   -1.137657   -0.406793
     15          1           0        4.008181    0.642427    0.621887
     16          1           0        3.042372    0.370664   -0.835168
     17          1           0        4.990647   -1.499764    0.357527
     18          1           0        5.069791   -0.760652   -1.100996
     19          1           0        3.938158   -1.922544   -0.823555
     20          8           0        1.822121   -1.867880    0.237977
     21          1           0        1.215572   -1.648809   -0.470978
     22          8           0        1.487571    0.297401    1.127902
     23          1           0        2.752823   -1.114776    1.811842
     24          8           0       -0.763073    2.004551    1.424977
     25          1           0       -0.350955    2.839415    1.206625
     26          1           0       -0.741037    1.910594    2.376218
     27          8           0       -0.323258   -0.801203   -1.396634
     28          1           0       -0.086365   -0.462429   -2.260805
     29          1           0       -1.178614   -1.257369   -1.506199
     30         29           0       -0.319257    0.548981    0.071182
     31         17           0        0.799080    2.039579   -1.152819
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7522771      0.3250136      0.2887689
 Leave Link  202 at Wed Mar 31 22:10:59 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1727.9176932975 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2252
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.69D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    298.490 Ang**2
 GePol: Cavity volume                                =    318.837 Ang**3
 Leave Link  301 at Wed Mar 31 22:10:59 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.39D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 22:10:59 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 22:10:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999821    0.017779    0.001353   -0.006333 Ang=   2.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7626 S= 0.9187
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41426046706    
 Leave Link  401 at Wed Mar 31 22:11:03 2021, MaxMem=  4294967296 cpu:        52.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15214512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2248.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1978    449.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2248.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.39D-11 for   1586   1529.
 E= -2823.59961349549    
 DIIS: error= 3.16D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.59961349549     IErMin= 1 ErrMin= 3.16D-03
 ErrMax= 3.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-02 BMatP= 8.28D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.458 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.98D-03 MaxDP=2.07D-01              OVMax= 3.47D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.95D-03    CP:  9.75D-01
 E= -2823.62828651063     Delta-E=       -0.028673015138 Rises=F Damp=F
 DIIS: error= 7.92D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.62828651063     IErMin= 2 ErrMin= 7.92D-04
 ErrMax= 7.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 8.28D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03
 Coeff-Com: -0.955D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.948D-01 0.109D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=1.36D-02 DE=-2.87D-02 OVMax= 1.18D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.68D-04    CP:  9.74D-01  1.05D+00
 E= -2823.62931900820     Delta-E=       -0.001032497566 Rises=F Damp=F
 DIIS: error= 6.84D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.62931900820     IErMin= 3 ErrMin= 6.84D-04
 ErrMax= 6.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 3.07D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03
 Coeff-Com: -0.685D-01 0.505D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.680D-01 0.502D+00 0.566D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=6.29D-05 MaxDP=5.25D-03 DE=-1.03D-03 OVMax= 4.76D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.22D-05    CP:  9.74D-01  1.06D+00  8.27D-01
 E= -2823.62965493331     Delta-E=       -0.000335925113 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.62965493331     IErMin= 4 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.77D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
 Coeff-Com: -0.507D-03-0.443D-01 0.127D+00 0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.506D-03-0.442D-01 0.127D+00 0.918D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=1.85D-03 DE=-3.36D-04 OVMax= 5.71D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  9.73D-01  1.07D+00  8.67D-01  1.13D+00
 E= -2823.62974873701     Delta-E=       -0.000093803703 Rises=F Damp=F
 DIIS: error= 2.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.62974873701     IErMin= 5 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.15D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.540D-02-0.608D-01 0.133D-02 0.368D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.539D-02-0.607D-01 0.133D-02 0.368D+00 0.686D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.15D-03 DE=-9.38D-05 OVMax= 4.10D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.73D-01  1.06D+00  8.81D-01  1.23D+00  1.29D+00
 E= -2823.62979680010     Delta-E=       -0.000048063082 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.62979680010     IErMin= 6 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 4.73D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com:  0.330D-02-0.848D-02-0.804D-01-0.351D+00 0.401D+00 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.330D-02-0.847D-02-0.802D-01-0.351D+00 0.400D+00 0.104D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=2.16D-03 DE=-4.81D-05 OVMax= 7.94D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.76D-06    CP:  9.73D-01  1.06D+00  8.87D-01  1.39D+00  1.89D+00
                    CP:  2.29D+00
 E= -2823.62987012375     Delta-E=       -0.000073323650 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.62987012375     IErMin= 7 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 3.21D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com: -0.261D-02 0.444D-01-0.391D-01-0.445D+00-0.313D+00 0.472D+00
 Coeff-Com:  0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.260D-02 0.444D-01-0.390D-01-0.444D+00-0.313D+00 0.471D+00
 Coeff:      0.128D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=3.07D-03 DE=-7.33D-05 OVMax= 1.19D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.73D-01  1.06D+00  8.81D-01  1.55D+00  2.81D+00
                    CP:  3.00D+00  2.38D+00
 E= -2823.62995109449     Delta-E=       -0.000080970745 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.62995109449     IErMin= 8 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.94D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.289D-02 0.244D-01 0.274D-01 0.881D-03-0.332D+00-0.353D+00
 Coeff-Com:  0.440D+00 0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.288D-02 0.244D-01 0.273D-01 0.880D-03-0.332D+00-0.353D+00
 Coeff:      0.440D+00 0.120D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=2.61D-03 DE=-8.10D-05 OVMax= 1.13D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  9.73D-01  1.06D+00  8.73D-01  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00
 E= -2823.63000563971     Delta-E=       -0.000054545222 Rises=F Damp=F
 DIIS: error= 8.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.63000563971     IErMin= 9 ErrMin= 8.71D-05
 ErrMax= 8.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-02-0.390D-01 0.343D-01 0.381D+00 0.282D+00-0.417D+00
 Coeff-Com: -0.116D+01 0.181D+00 0.173D+01
 Coeff:      0.226D-02-0.390D-01 0.343D-01 0.381D+00 0.282D+00-0.417D+00
 Coeff:     -0.116D+01 0.181D+00 0.173D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.93D-05 MaxDP=3.40D-03 DE=-5.45D-05 OVMax= 1.44D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.73D-01  1.06D+00  8.77D-01  1.81D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2823.63005181124     Delta-E=       -0.000046171530 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.63005181124     IErMin=10 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 6.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-02-0.248D-01-0.746D-02 0.934D-01 0.232D+00 0.790D-01
 Coeff-Com: -0.469D+00-0.559D+00 0.238D+00 0.142D+01
 Coeff:      0.235D-02-0.248D-01-0.746D-02 0.934D-01 0.232D+00 0.790D-01
 Coeff:     -0.469D+00-0.559D+00 0.238D+00 0.142D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.04D-05 MaxDP=2.81D-03 DE=-4.62D-05 OVMax= 1.09D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.73D-01  1.06D+00  8.77D-01  1.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2823.63007080136     Delta-E=       -0.000018990115 Rises=F Damp=F
 DIIS: error= 2.94D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.63007080136     IErMin=11 ErrMin= 2.94D-05
 ErrMax= 2.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-07 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-03 0.131D-01-0.135D-01-0.139D+00-0.106D+00 0.175D+00
 Coeff-Com:  0.452D+00-0.122D+00-0.804D+00 0.253D+00 0.129D+01
 Coeff:     -0.625D-03 0.131D-01-0.135D-01-0.139D+00-0.106D+00 0.175D+00
 Coeff:      0.452D+00-0.122D+00-0.804D+00 0.253D+00 0.129D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.75D-03 DE=-1.90D-05 OVMax= 6.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  9.73D-01  1.06D+00  8.82D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.89D+00
 E= -2823.63007537228     Delta-E=       -0.000004570927 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.63007537228     IErMin=12 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 7.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-03 0.735D-02-0.771D-03-0.443D-01-0.673D-01 0.248D-01
 Coeff-Com:  0.174D+00 0.864D-01-0.217D+00-0.208D+00 0.257D+00 0.987D+00
 Coeff:     -0.543D-03 0.735D-02-0.771D-03-0.443D-01-0.673D-01 0.248D-01
 Coeff:      0.174D+00 0.864D-01-0.217D+00-0.208D+00 0.257D+00 0.987D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.49D-06 MaxDP=4.34D-04 DE=-4.57D-06 OVMax= 1.41D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.73D-01  1.06D+00  8.85D-01  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  2.10D+00  1.39D+00
 E= -2823.63007582391     Delta-E=       -0.000000451628 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.63007582391     IErMin=13 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.571D-05-0.115D-02 0.263D-02 0.191D-01 0.100D-01-0.301D-01
 Coeff-Com: -0.625D-01 0.448D-01 0.124D+00-0.955D-01-0.233D+00 0.206D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.571D-05-0.115D-02 0.263D-02 0.191D-01 0.100D-01-0.301D-01
 Coeff:     -0.625D-01 0.448D-01 0.124D+00-0.955D-01-0.233D+00 0.206D+00
 Coeff:      0.102D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=1.76D-04 DE=-4.52D-07 OVMax= 5.35D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.73D-01  1.06D+00  8.85D-01  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  2.18D+00  1.57D+00  1.51D+00
 E= -2823.63007597333     Delta-E=       -0.000000149420 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.63007597333     IErMin=14 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 6.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.229D-02 0.414D-03 0.150D-01 0.204D-01-0.950D-02
 Coeff-Com: -0.619D-01-0.159D-01 0.794D-01 0.474D-01-0.110D+00-0.257D+00
 Coeff-Com:  0.160D+00 0.113D+01
 Coeff:      0.157D-03-0.229D-02 0.414D-03 0.150D-01 0.204D-01-0.950D-02
 Coeff:     -0.619D-01-0.159D-01 0.794D-01 0.474D-01-0.110D+00-0.257D+00
 Coeff:      0.160D+00 0.113D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=8.17D-05 DE=-1.49D-07 OVMax= 2.81D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  9.73D-01  1.06D+00  8.85D-01  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  2.22D+00  1.66D+00  1.83D+00  1.87D+00
 E= -2823.63007607129     Delta-E=       -0.000000097958 Rises=F Damp=F
 DIIS: error= 9.76D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.63007607129     IErMin=15 ErrMin= 9.76D-06
 ErrMax= 9.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 3.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04 0.119D-02-0.214D-02-0.166D-01-0.111D-01 0.279D-01
 Coeff-Com:  0.514D-01-0.297D-01-0.105D+00 0.635D-01 0.194D+00-0.131D+00
 Coeff-Com: -0.816D+00-0.966D-01 0.187D+01
 Coeff:     -0.225D-04 0.119D-02-0.214D-02-0.166D-01-0.111D-01 0.279D-01
 Coeff:      0.514D-01-0.297D-01-0.105D+00 0.635D-01 0.194D+00-0.131D+00
 Coeff:     -0.816D+00-0.966D-01 0.187D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=9.32D-05 DE=-9.80D-08 OVMax= 3.58D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.70D-07    CP:  9.73D-01  1.06D+00  8.85D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  2.27D+00  1.76D+00  2.27D+00  3.00D+00  3.00D+00
 E= -2823.63007620061     Delta-E=       -0.000000129316 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.63007620061     IErMin=16 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-03 0.248D-02-0.119D-02-0.200D-01-0.205D-01 0.182D-01
 Coeff-Com:  0.756D-01 0.161D-02-0.112D+00-0.178D-01 0.177D+00 0.181D+00
 Coeff-Com: -0.475D+00-0.103D+01 0.787D+00 0.144D+01
 Coeff:     -0.145D-03 0.248D-02-0.119D-02-0.200D-01-0.205D-01 0.182D-01
 Coeff:      0.756D-01 0.161D-02-0.112D+00-0.178D-01 0.177D+00 0.181D+00
 Coeff:     -0.475D+00-0.103D+01 0.787D+00 0.144D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=8.55D-05 DE=-1.29D-07 OVMax= 3.80D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.73D-01  1.06D+00  8.84D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  2.31D+00  1.84D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00
 E= -2823.63007629434     Delta-E=       -0.000000093730 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.63007629434     IErMin=17 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-04 0.594D-04 0.802D-03 0.296D-02 0.542D-03-0.114D-01
 Coeff-Com: -0.451D-02 0.171D-01 0.237D-01-0.391D-01-0.540D-01 0.131D+00
 Coeff-Com:  0.294D+00-0.270D+00-0.742D+00 0.434D+00 0.122D+01
 Coeff:     -0.265D-04 0.594D-04 0.802D-03 0.296D-02 0.542D-03-0.114D-01
 Coeff:     -0.451D-02 0.171D-01 0.237D-01-0.391D-01-0.540D-01 0.131D+00
 Coeff:      0.294D+00-0.270D+00-0.742D+00 0.434D+00 0.122D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.38D-07 MaxDP=6.12D-05 DE=-9.37D-08 OVMax= 2.75D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  9.73D-01  1.06D+00  8.84D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.33D+00  1.86D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00
 E= -2823.63007632653     Delta-E=       -0.000000032197 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.63007632653     IErMin=18 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 5.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04-0.615D-03 0.419D-03 0.558D-02 0.473D-02-0.633D-02
 Coeff-Com: -0.200D-01 0.322D-02 0.331D-01-0.400D-02-0.553D-01-0.177D-01
 Coeff-Com:  0.179D+00 0.202D+00-0.361D+00-0.266D+00 0.270D+00 0.103D+01
 Coeff:      0.313D-04-0.615D-03 0.419D-03 0.558D-02 0.473D-02-0.633D-02
 Coeff:     -0.200D-01 0.322D-02 0.331D-01-0.400D-02-0.553D-01-0.177D-01
 Coeff:      0.179D+00 0.202D+00-0.361D+00-0.266D+00 0.270D+00 0.103D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=3.05D-05 DE=-3.22D-08 OVMax= 1.34D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.73D-01  1.06D+00  8.84D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  2.33D+00  1.87D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.50D+00
 E= -2823.63007633521     Delta-E=       -0.000000008678 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.63007633521     IErMin=19 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-05 0.339D-04-0.217D-03-0.113D-02-0.168D-03 0.258D-02
 Coeff-Com:  0.288D-02-0.477D-02-0.694D-02 0.866D-02 0.166D-01-0.299D-01
 Coeff-Com: -0.795D-01 0.551D-01 0.190D+00-0.797D-01-0.307D+00-0.853D-01
 Coeff-Com:  0.132D+01
 Coeff:      0.362D-05 0.339D-04-0.217D-03-0.113D-02-0.168D-03 0.258D-02
 Coeff:      0.288D-02-0.477D-02-0.694D-02 0.866D-02 0.166D-01-0.299D-01
 Coeff:     -0.795D-01 0.551D-01 0.190D+00-0.797D-01-0.307D+00-0.853D-01
 Coeff:      0.132D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=2.30D-05 DE=-8.68D-09 OVMax= 1.02D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.21D-08    CP:  9.73D-01  1.06D+00  8.84D-01  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  2.34D+00  1.88D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.02D+00  1.78D+00  2.10D+00
 E= -2823.63007634093     Delta-E=       -0.000000005723 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007634093     IErMin=20 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04 0.470D-03-0.363D-03-0.451D-02-0.326D-02 0.503D-02
 Coeff-Com:  0.158D-01-0.357D-02-0.267D-01 0.527D-02 0.453D-01 0.396D-02
 Coeff-Com: -0.151D+00-0.135D+00 0.304D+00 0.193D+00-0.269D+00-0.833D+00
 Coeff-Com:  0.278D+00 0.158D+01
 Coeff:     -0.225D-04 0.470D-03-0.363D-03-0.451D-02-0.326D-02 0.503D-02
 Coeff:      0.158D-01-0.357D-02-0.267D-01 0.527D-02 0.453D-01 0.396D-02
 Coeff:     -0.151D+00-0.135D+00 0.304D+00 0.193D+00-0.269D+00-0.833D+00
 Coeff:      0.278D+00 0.158D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=3.61D-05 DE=-5.72D-09 OVMax= 1.58D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.63007634905     Delta-E=       -0.000000008119 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007634905     IErMin=20 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.801D-04 0.306D-03 0.175D-02-0.589D-04-0.302D-02-0.504D-02
 Coeff-Com:  0.814D-02 0.863D-02-0.125D-01-0.225D-01 0.451D-01 0.112D+00
 Coeff-Com: -0.960D-01-0.271D+00 0.157D+00 0.430D+00 0.102D-01-0.182D+01
 Coeff-Com:  0.771D-01 0.238D+01
 Coeff:     -0.801D-04 0.306D-03 0.175D-02-0.589D-04-0.302D-02-0.504D-02
 Coeff:      0.814D-02 0.863D-02-0.125D-01-0.225D-01 0.451D-01 0.112D+00
 Coeff:     -0.960D-01-0.271D+00 0.157D+00 0.430D+00 0.102D-01-0.182D+01
 Coeff:      0.771D-01 0.238D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.33D-07 MaxDP=7.49D-05 DE=-8.12D-09 OVMax= 3.30D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.32D-07    CP:  1.00D+00
 E= -2823.63007636210     Delta-E=       -0.000000013046 Rises=F Damp=F
 DIIS: error= 9.98D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007636210     IErMin=20 ErrMin= 9.98D-07
 ErrMax= 9.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 9.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03 0.927D-03-0.807D-03-0.197D-02-0.295D-02 0.635D-02
 Coeff-Com:  0.744D-02-0.108D-01-0.198D-01 0.318D-01 0.106D+00-0.123D-01
 Coeff-Com: -0.255D+00-0.677D-03 0.336D+00 0.473D+00-0.924D+00-0.116D+01
 Coeff-Com:  0.988D+00 0.144D+01
 Coeff:      0.168D-03 0.927D-03-0.807D-03-0.197D-02-0.295D-02 0.635D-02
 Coeff:      0.744D-02-0.108D-01-0.198D-01 0.318D-01 0.106D+00-0.123D-01
 Coeff:     -0.255D+00-0.677D-03 0.336D+00 0.473D+00-0.924D+00-0.116D+01
 Coeff:      0.988D+00 0.144D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.78D-07 MaxDP=7.95D-05 DE=-1.30D-08 OVMax= 3.52D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.54D-08    CP:  1.00D+00  2.06D+00
 E= -2823.63007637061     Delta-E=       -0.000000008513 Rises=F Damp=F
 DIIS: error= 5.67D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637061     IErMin=20 ErrMin= 5.67D-07
 ErrMax= 5.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 5.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D-04 0.989D-04-0.272D-03 0.217D-03-0.125D-02 0.624D-03
 Coeff-Com:  0.137D-02 0.211D-02-0.101D-01-0.163D-01 0.390D-01 0.454D-01
 Coeff-Com: -0.646D-01-0.102D+00 0.997D-01 0.588D+00-0.264D+00-0.874D+00
 Coeff-Com:  0.302D+00 0.125D+01
 Coeff:      0.978D-04 0.989D-04-0.272D-03 0.217D-03-0.125D-02 0.624D-03
 Coeff:      0.137D-02 0.211D-02-0.101D-01-0.163D-01 0.390D-01 0.454D-01
 Coeff:     -0.646D-01-0.102D+00 0.997D-01 0.588D+00-0.264D+00-0.874D+00
 Coeff:      0.302D+00 0.125D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=4.22D-05 DE=-8.51D-09 OVMax= 1.87D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.76D-08    CP:  1.00D+00  2.62D+00  1.79D+00
 E= -2823.63007637301     Delta-E=       -0.000000002400 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637301     IErMin=20 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-04 0.308D-03 0.215D-03-0.879D-03-0.954D-03 0.140D-02
 Coeff-Com:  0.347D-02-0.587D-02-0.220D-01 0.346D-03 0.570D-01 0.345D-02
 Coeff-Com: -0.793D-01-0.116D+00 0.241D+00 0.286D+00-0.268D+00-0.353D+00
 Coeff-Com:  0.161D-01 0.124D+01
 Coeff:      0.561D-04 0.308D-03 0.215D-03-0.879D-03-0.954D-03 0.140D-02
 Coeff:      0.347D-02-0.587D-02-0.220D-01 0.346D-03 0.570D-01 0.345D-02
 Coeff:     -0.793D-01-0.116D+00 0.241D+00 0.286D+00-0.268D+00-0.353D+00
 Coeff:      0.161D-01 0.124D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.29D-05 DE=-2.40D-09 OVMax= 5.77D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  2.79D+00  2.16D+00  1.60D+00
 E= -2823.63007637356     Delta-E=       -0.000000000547 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637356     IErMin=20 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-03-0.473D-04 0.123D-02 0.233D-04-0.167D-02-0.250D-02
 Coeff-Com:  0.871D-02 0.173D-01-0.278D-01-0.464D-01 0.469D-01 0.889D-01
 Coeff-Com: -0.502D-01-0.471D+00 0.122D+00 0.694D+00-0.141D+00-0.941D+00
 Coeff-Com: -0.141D+00 0.184D+01
 Coeff:     -0.289D-03-0.473D-04 0.123D-02 0.233D-04-0.167D-02-0.250D-02
 Coeff:      0.871D-02 0.173D-01-0.278D-01-0.464D-01 0.469D-01 0.889D-01
 Coeff:     -0.502D-01-0.471D+00 0.122D+00 0.694D+00-0.141D+00-0.941D+00
 Coeff:     -0.141D+00 0.184D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.26D-05 DE=-5.47D-10 OVMax= 5.61D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  1.00D+00  2.95D+00  2.61D+00  2.40D+00  2.25D+00
 E= -2823.63007637415     Delta-E=       -0.000000000588 Rises=F Damp=F
 DIIS: error= 3.77D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637415     IErMin=20 ErrMin= 3.77D-07
 ErrMax= 3.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 7.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03 0.176D-03 0.178D-03-0.209D-03-0.165D-02 0.399D-02
 Coeff-Com:  0.141D-01-0.399D-02-0.427D-01 0.371D-02 0.736D-01 0.926D-01
 Coeff-Com: -0.359D+00-0.214D+00 0.502D+00 0.238D+00-0.407D+00-0.985D+00
 Coeff-Com:  0.617D+00 0.147D+01
 Coeff:     -0.135D-03 0.176D-03 0.178D-03-0.209D-03-0.165D-02 0.399D-02
 Coeff:      0.141D-01-0.399D-02-0.427D-01 0.371D-02 0.736D-01 0.926D-01
 Coeff:     -0.359D+00-0.214D+00 0.502D+00 0.238D+00-0.407D+00-0.985D+00
 Coeff:      0.617D+00 0.147D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.20D-05 DE=-5.88D-10 OVMax= 5.35D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.73D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00
 E= -2823.63007637445     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637445     IErMin=20 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 4.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-03 0.452D-03 0.490D-03 0.307D-03-0.260D-02-0.147D-02
 Coeff-Com:  0.934D-02 0.329D-02-0.153D-01-0.157D-01 0.468D-01 0.161D+00
 Coeff-Com: -0.132D+00-0.255D+00 0.180D+00 0.401D+00-0.441D+00-0.801D+00
 Coeff-Com:  0.703D+00 0.116D+01
 Coeff:     -0.526D-03 0.452D-03 0.490D-03 0.307D-03-0.260D-02-0.147D-02
 Coeff:      0.934D-02 0.329D-02-0.153D-01-0.157D-01 0.468D-01 0.161D+00
 Coeff:     -0.132D+00-0.255D+00 0.180D+00 0.401D+00-0.441D+00-0.801D+00
 Coeff:      0.703D+00 0.116D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.46D-08 MaxDP=8.85D-06 DE=-3.08D-10 OVMax= 3.94D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00
 E= -2823.63007637462     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637462     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-12 BMatP= 2.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-04-0.110D-03 0.358D-03-0.138D-02-0.307D-02 0.533D-02
 Coeff-Com:  0.112D-01-0.101D-01-0.233D-01 0.900D-02 0.128D+00-0.163D-01
 Coeff-Com: -0.206D+00 0.168D-01 0.296D+00 0.201D+00-0.689D+00-0.189D+00
 Coeff-Com:  0.531D+00 0.939D+00
 Coeff:      0.906D-04-0.110D-03 0.358D-03-0.138D-02-0.307D-02 0.533D-02
 Coeff:      0.112D-01-0.101D-01-0.233D-01 0.900D-02 0.128D+00-0.163D-01
 Coeff:     -0.206D+00 0.168D-01 0.296D+00 0.201D+00-0.689D+00-0.189D+00
 Coeff:      0.531D+00 0.939D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.60D-08 MaxDP=4.20D-06 DE=-1.63D-10 OVMax= 1.84D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.68D+00  1.60D+00
 E= -2823.63007637468     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 5.78D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63007637468     IErMin=20 ErrMin= 5.78D-08
 ErrMax= 5.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 9.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.833D-05 0.140D-03-0.488D-03-0.284D-02-0.357D-03 0.916D-02
 Coeff-Com:  0.176D-03-0.141D-01-0.196D-01 0.537D-01 0.522D-01-0.623D-01
 Coeff-Com: -0.714D-01 0.104D-01 0.258D+00-0.182D-02-0.344D+00-0.136D+00
 Coeff-Com:  0.151D+00 0.112D+01
 Coeff:     -0.833D-05 0.140D-03-0.488D-03-0.284D-02-0.357D-03 0.916D-02
 Coeff:      0.176D-03-0.141D-01-0.196D-01 0.537D-01 0.522D-01-0.623D-01
 Coeff:     -0.714D-01 0.104D-01 0.258D+00-0.182D-02-0.344D+00-0.136D+00
 Coeff:      0.151D+00 0.112D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=1.71D-06 DE=-6.37D-11 OVMax= 7.20D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.08D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  1.84D+00  1.27D+00
 E= -2823.63007637465     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.63007637468     IErMin=20 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-13 BMatP= 2.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03 0.867D-03 0.131D-02-0.366D-02-0.416D-02 0.683D-02
 Coeff-Com:  0.103D-01-0.147D-01-0.650D-01 0.348D-01 0.976D-01-0.381D-01
 Coeff-Com: -0.139D+00 0.262D-01 0.265D+00-0.619D-01-0.235D+00-0.203D+00
 Coeff-Com:  0.246D+00 0.108D+01
 Coeff:     -0.244D-03 0.867D-03 0.131D-02-0.366D-02-0.416D-02 0.683D-02
 Coeff:      0.103D-01-0.147D-01-0.650D-01 0.348D-01 0.976D-01-0.381D-01
 Coeff:     -0.139D+00 0.262D-01 0.265D+00-0.619D-01-0.235D+00-0.203D+00
 Coeff:      0.246D+00 0.108D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.82D-09 MaxDP=5.95D-07 DE= 3.18D-11 OVMax= 2.35D-06

 Error on total polarization charges =  0.00876
 SCF Done:  E(UBHandHLYP) =  -2823.63007637     A.U. after   30 cycles
            NFock= 30  Conv=0.68D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7622 S= 0.9185
 <L.S>= 0.000000000000E+00
 KE= 2.819786814145D+03 PE=-1.013280246650D+04 EE= 2.761467882687D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7622,   after     0.7977
 Leave Link  502 at Wed Mar 31 22:18:40 2021, MaxMem=  4294967296 cpu:      7291.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.45841410D+02


 **** Warning!!: The largest beta MO coefficient is  0.41352901D+02

 Leave Link  801 at Wed Mar 31 22:18:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 22:18:41 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 22:18:41 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 22:25:40 2021, MaxMem=  4294967296 cpu:      6694.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.06D+02 2.72D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 8.13D+00 5.23D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.81D-01 7.90D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 3.58D-03 6.11D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 4.65D-05 4.19D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 5.41D-07 4.30D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 6.29D-09 4.85D-06.
     50 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 5.68D-11 4.87D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.95D-13 4.08D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.61D-15 3.82D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.04D-15 5.69D-09.
      2 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 5.31D-16 1.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   714 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      149.81 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 23:01:16 2021, MaxMem=  4294967296 cpu:     34106.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Wed Mar 31 23:01:30 2021, MaxMem=  4294967296 cpu:       214.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 23:01:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 31 23:06:53 2021, MaxMem=  4294967296 cpu:      5159.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.22827822D+00-4.00998560D+00 1.52987231D+00
 Polarizability= 1.53611733D+02 8.25731871D-01 1.52453869D+02
                -2.72626607D+00-1.13520275D+01 1.43366348D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000984969    0.001359373   -0.000594994
      2        6           0.000015239    0.000532172    0.000249322
      3        7          -0.003949210   -0.000133126    0.001497088
      4        1           0.000267161   -0.000162684    0.000267421
      5        1          -0.000106568   -0.000175527   -0.000201063
      6        1           0.000777641    0.001389505    0.000510151
      7        1           0.000296471   -0.000657474   -0.000276895
      8        8          -0.000553290   -0.000012970    0.000011674
      9        8          -0.000167514   -0.000281105   -0.000089828
     10        1          -0.000055632   -0.000313427   -0.000346165
     11        1           0.000053832    0.000221126    0.000469256
     12        6          -0.004909300    0.016126004   -0.007007848
     13        6          -0.000042956   -0.005447157    0.002480793
     14        7           0.000216364    0.002007525   -0.002071156
     15        1          -0.000357916   -0.000357097    0.000336315
     16        1           0.001522642   -0.000160943   -0.001789721
     17        1           0.000967031    0.000197808    0.000133671
     18        1          -0.000024753   -0.001555068    0.000469523
     19        1          -0.000036426    0.000026606   -0.000403883
     20        8          -0.001294346    0.003343679    0.004853452
     21        1           0.001225880    0.001740617   -0.004465525
     22        8           0.023206151   -0.025875910    0.008184609
     23        1          -0.000533459    0.003107410    0.005259774
     24        8          -0.003084079    0.001503621    0.001338053
     25        1          -0.000216156    0.000204483    0.000322733
     26        1          -0.000096113    0.000384063   -0.000935995
     27        8          -0.000018515   -0.005175624   -0.009276131
     28        1           0.002528125    0.001610446    0.000830772
     29        1           0.000345197   -0.000568496    0.003384956
     30       29          -0.018739837    0.003069342    0.002178366
     31       17           0.001779366    0.004052829   -0.005318725
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025875910 RMS     0.005025838
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Mar 31 23:06:53 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.077780009 RMS     0.011960095
 Search for a local minimum.
 Step number   6 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11960D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.02025  -0.01623  -0.00399   0.00116   0.00217
     Eigenvalues ---    0.00218   0.00242   0.00351   0.00436   0.00639
     Eigenvalues ---    0.00721   0.00865   0.00969   0.02024   0.02324
     Eigenvalues ---    0.02865   0.03159   0.03765   0.03956   0.04108
     Eigenvalues ---    0.04125   0.04291   0.04468   0.04680   0.04759
     Eigenvalues ---    0.04944   0.05137   0.05165   0.05309   0.05762
     Eigenvalues ---    0.06163   0.06393   0.06856   0.07024   0.07514
     Eigenvalues ---    0.07690   0.07735   0.08381   0.09118   0.09738
     Eigenvalues ---    0.10301   0.10380   0.11351   0.11674   0.12077
     Eigenvalues ---    0.12252   0.13763   0.14097   0.14839   0.15120
     Eigenvalues ---    0.16401   0.16575   0.17022   0.17581   0.19488
     Eigenvalues ---    0.20900   0.22289   0.22989   0.23862   0.26837
     Eigenvalues ---    0.27738   0.30917   0.31163   0.31856   0.33136
     Eigenvalues ---    0.34724   0.35222   0.36445   0.36750   0.36922
     Eigenvalues ---    0.37229   0.37526   0.42661   0.44082   0.45073
     Eigenvalues ---    0.45629   0.46318   0.46355   0.46438   0.46797
     Eigenvalues ---    0.53761   0.55798   0.56291   0.56442   0.56531
     Eigenvalues ---    0.77873   2.92223
 Eigenvalue     1 is  -2.02D-02 should be greater than     0.000000 Eigenvector:
                          D49       D38       D37       D39       D58
   1                   -0.50970   0.47645   0.43282   0.38401   0.14574
                          A39       A38       D62       D52       D50
   1                   -0.12838  -0.11963   0.11932  -0.11225  -0.10905
 Eigenvalue     2 is  -1.62D-02 should be greater than     0.000000 Eigenvector:
                          D52       D49       D50       D51       A39
   1                    0.45660  -0.44648   0.37799   0.34975  -0.25481
                          A55       D57       A44       D55       D62
   1                    0.16220   0.14144  -0.12632  -0.12464  -0.11905
 Eigenvalue     3 is  -3.99D-03 should be greater than     0.000000 Eigenvector:
                          D55       D57       D26       D22       D24
   1                   -0.34298   0.31903  -0.27474  -0.26271  -0.25886
                          D52       D50       A56       D59       A55
   1                   -0.25257  -0.23969   0.23613   0.22175   0.21134
 RFO step:  Lambda=-2.28066375D-02 EMin=-2.02457597D-02
 Quintic linear search produced a step of  0.68804.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.402
 Iteration  1 RMS(Cart)=  0.08075175 RMS(Int)=  0.00095651
 Iteration  2 RMS(Cart)=  0.00210239 RMS(Int)=  0.00012823
 Iteration  3 RMS(Cart)=  0.00000229 RMS(Int)=  0.00012823
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012823
 ITry= 1 IFail=0 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89573   0.00007   0.00033   0.00066   0.00099   2.89672
    R2        2.79904  -0.00048   0.00018  -0.00065  -0.00048   2.79856
    R3        2.04463   0.00016  -0.00003   0.00004   0.00000   2.04463
    R4        2.04187  -0.00020  -0.00003  -0.00016  -0.00019   2.04168
    R5        2.55300  -0.00010  -0.00001  -0.00026  -0.00027   2.55273
    R6        2.65919  -0.00016  -0.00021   0.00028   0.00007   2.65925
    R7        2.05909   0.00010   0.00009  -0.00003   0.00006   2.05915
    R8        1.91218  -0.00114  -0.00012  -0.00039  -0.00050   1.91168
    R9        1.90988  -0.00027   0.00032  -0.00107  -0.00075   1.90913
   R10        3.88422   0.00069  -0.00944   0.00074  -0.00869   3.87553
   R11        1.80423  -0.00045  -0.00002  -0.00028  -0.00030   1.80393
   R12        2.91418  -0.00041  -0.00640   0.00467  -0.00173   2.91245
   R13        2.61071  -0.00105   0.00162  -0.00419  -0.00256   2.60814
   R14        2.63836  -0.03339   0.00333  -0.03826  -0.03493   2.60343
   R15        2.04753   0.00375   0.00057   0.00505   0.00562   2.05315
   R16        2.80574   0.00075   0.00050  -0.00195  -0.00145   2.80430
   R17        2.03902  -0.00024  -0.00020  -0.00014  -0.00034   2.03868
   R18        2.03951   0.00081   0.00089   0.00252   0.00341   2.04292
   R19        1.91599   0.00062   0.00029   0.00053   0.00082   1.91680
   R20        1.91926  -0.00094   0.00008  -0.00123  -0.00115   1.91812
   R21        1.92074   0.00013  -0.00042   0.00052   0.00010   1.92084
   R22        1.81109   0.02120  -0.00051   0.00206   0.00155   1.81264
   R23        3.75256   0.02128   0.01555   0.00491   0.02046   3.77302
   R24        1.80715   0.00002  -0.00007   0.00060   0.00053   1.80768
   R25        1.80681  -0.00098  -0.00010   0.00023   0.00012   1.80693
   R26        3.84893   0.00291   0.00346  -0.01694  -0.01348   3.83545
   R27        1.81027   0.00038   0.00008  -0.00017  -0.00009   1.81018
   R28        1.84355  -0.00035  -0.00094  -0.00081  -0.00175   1.84180
   R29        3.76881   0.00830  -0.00236   0.04643   0.04406   3.81287
   R30        4.21317   0.00661   0.00973   0.00473   0.01447   4.22764
    A1        1.93030   0.00133   0.00170  -0.00297  -0.00128   1.92902
    A2        1.88493  -0.00024  -0.00035  -0.00110  -0.00145   1.88348
    A3        1.90666  -0.00049  -0.00046   0.00179   0.00133   1.90800
    A4        1.92872  -0.00083  -0.00082  -0.00041  -0.00124   1.92748
    A5        1.90653   0.00000   0.00000   0.00234   0.00234   1.90886
    A6        1.90639   0.00022  -0.00009   0.00037   0.00028   1.90667
    A7        1.88532   0.00045   0.00071   0.00148   0.00219   1.88751
    A8        1.88406  -0.00052   0.00129  -0.00395  -0.00266   1.88140
    A9        1.89588   0.00034  -0.00115   0.00270   0.00155   1.89743
   A10        1.96667   0.00027   0.00008   0.00121   0.00128   1.96796
   A11        1.89324  -0.00031  -0.00079  -0.00080  -0.00160   1.89165
   A12        1.93686  -0.00021  -0.00015  -0.00049  -0.00063   1.93623
   A13        1.87970   0.00088   0.00094   0.00091   0.00183   1.88153
   A14        1.87175  -0.00001  -0.00004   0.00398   0.00396   1.87571
   A15        2.08904   0.00020  -0.00101  -0.00917  -0.01018   2.07886
   A16        1.82332  -0.00039  -0.00064  -0.00138  -0.00202   1.82129
   A17        1.89591  -0.00072  -0.00155   0.00291   0.00134   1.89725
   A18        1.88651  -0.00004   0.00233   0.00358   0.00592   1.89243
   A19        1.93865  -0.00035  -0.00055   0.00068   0.00012   1.93878
   A20        1.96578  -0.00655   0.00754  -0.01286  -0.00539   1.96040
   A21        1.79661   0.00888   0.00740   0.01009   0.01742   1.81402
   A22        1.92575   0.00055   0.00609  -0.00726  -0.00116   1.92459
   A23        2.03713   0.00359   0.00297  -0.01330  -0.01045   2.02668
   A24        1.85096   0.00134  -0.00619   0.01610   0.00986   1.86082
   A25        1.88659  -0.00811  -0.01777   0.00688  -0.01090   1.87568
   A26        1.89814   0.00193   0.00942  -0.00379   0.00563   1.90377
   A27        1.94126  -0.00113  -0.00373   0.00211  -0.00163   1.93963
   A28        1.90715   0.00094  -0.00090   0.00065  -0.00026   1.90689
   A29        1.90050  -0.00013  -0.00149   0.00065  -0.00084   1.89967
   A30        1.89433  -0.00204  -0.00113  -0.00359  -0.00474   1.88960
   A31        1.92170   0.00042  -0.00193   0.00374   0.00179   1.92349
   A32        1.96122   0.00011   0.00022  -0.00075  -0.00053   1.96069
   A33        1.92640   0.00164  -0.00276   0.00345   0.00069   1.92709
   A34        1.93273  -0.00029   0.00232  -0.00323  -0.00091   1.93183
   A35        1.87676  -0.00095   0.00053  -0.00097  -0.00044   1.87632
   A36        1.87652   0.00017  -0.00075   0.00170   0.00095   1.87747
   A37        1.88749  -0.00078   0.00045  -0.00017   0.00028   1.88777
   A38        1.98174   0.06705  -0.00156  -0.02224  -0.02380   1.95794
   A39        2.77299   0.07778  -0.06737   0.05778  -0.00958   2.76341
   A40        1.87866  -0.00044  -0.00077   0.00010  -0.00073   1.87793
   A41        1.95867   0.00042  -0.00243   0.00234  -0.00014   1.95854
   A42        2.19695   0.00036   0.00236  -0.01303  -0.01072   2.18624
   A43        1.96041  -0.01902   0.01613  -0.04491  -0.02841   1.93199
   A44        2.13200  -0.01975  -0.02905   0.01638  -0.01282   2.11919
   A45        1.51511   0.06848   0.01302   0.05927   0.07262   1.58773
   A46        1.85549   0.00870   0.00241   0.01186   0.01381   1.86931
   A47        2.00867  -0.01041  -0.01467  -0.00919  -0.02376   1.98491
   A48        1.98338  -0.02392   0.01138  -0.03143  -0.02004   1.96334
   A49        1.59614  -0.00330   0.00401  -0.01299  -0.00818   1.58796
   A50        1.49753   0.00521   0.00549   0.00514   0.01105   1.50858
   A51        1.56721   0.00175   0.00143  -0.00054   0.00129   1.56850
   A52        1.62039  -0.00413  -0.00721  -0.00128  -0.00848   1.61192
   A53        3.11793   0.00107  -0.00172   0.00386   0.00257   3.12050
   A54        3.18760  -0.00238  -0.00578  -0.00182  -0.00719   3.18042
   A55        3.13594  -0.00201   0.01717  -0.04579  -0.02856   3.10738
   A56        3.37191   0.00455   0.00331  -0.05907  -0.05573   3.31617
    D1       -1.23561  -0.00049  -0.00080  -0.00469  -0.00548  -1.24109
    D2        0.89572  -0.00020   0.00047  -0.00469  -0.00422   0.89150
    D3        2.99732  -0.00056   0.00038  -0.00602  -0.00564   2.99169
    D4        2.93506  -0.00012  -0.00060  -0.00169  -0.00228   2.93278
    D5       -1.21680   0.00016   0.00067  -0.00168  -0.00102  -1.21781
    D6        0.88481  -0.00020   0.00058  -0.00301  -0.00243   0.88237
    D7        0.86340   0.00003  -0.00003  -0.00251  -0.00254   0.86086
    D8        2.99473   0.00032   0.00123  -0.00250  -0.00127   2.99345
    D9       -1.18686  -0.00004   0.00115  -0.00383  -0.00269  -1.18954
   D10       -1.30835   0.00016   0.00246   0.00795   0.01041  -1.29794
   D11        3.02110   0.00021   0.00278   0.00724   0.01002   3.03112
   D12        0.86645   0.00013   0.00037   0.00566   0.00603   0.87248
   D13        0.77798   0.00018   0.00260   0.00440   0.00700   0.78498
   D14       -1.17575   0.00022   0.00291   0.00370   0.00660  -1.16915
   D15        2.95278   0.00014   0.00050   0.00211   0.00262   2.95540
   D16        2.87575  -0.00007   0.00197   0.00609   0.00806   2.88381
   D17        0.92201  -0.00002   0.00228   0.00539   0.00767   0.92968
   D18       -1.23264  -0.00010  -0.00013   0.00381   0.00368  -1.22896
   D19        2.65638  -0.00020  -0.00196   0.00154  -0.00042   2.65597
   D20       -1.54640   0.00018  -0.00019   0.00151   0.00132  -1.54508
   D21        0.58068  -0.00018  -0.00127   0.00097  -0.00030   0.58038
   D22        1.26516  -0.00244   0.00148   0.04731   0.04878   1.31394
   D23       -1.64631   0.00201   0.00585  -0.01401  -0.00816  -1.65448
   D24       -2.85100  -0.00171   0.00056   0.04397   0.04453  -2.80647
   D25        0.52071   0.00274   0.00493  -0.01735  -0.01242   0.50829
   D26       -0.88232  -0.00254   0.00022   0.04560   0.04583  -0.83649
   D27        2.48939   0.00191   0.00459  -0.01572  -0.01112   2.47827
   D28       -0.85492   0.00327   0.00543  -0.01294  -0.00750  -0.86242
   D29       -2.94780   0.00289   0.00349  -0.01260  -0.00909  -2.95689
   D30        1.21017   0.00247   0.00898  -0.01910  -0.01010   1.20007
   D31       -3.06370  -0.00339  -0.00750   0.00419  -0.00334  -3.06704
   D32        1.12660  -0.00377  -0.00944   0.00453  -0.00493   1.12167
   D33       -0.99862  -0.00419  -0.00395  -0.00196  -0.00594  -1.00455
   D34        1.20973   0.00110   0.00649  -0.00583   0.00067   1.21040
   D35       -0.88315   0.00072   0.00455  -0.00549  -0.00091  -0.88406
   D36       -3.00837   0.00030   0.01004  -0.01198  -0.00193  -3.01029
   D37       -1.34186  -0.00044   0.07243  -0.05954   0.01284  -1.32902
   D38        0.73121   0.00897   0.09040  -0.06627   0.02413   0.75533
   D39        2.83328   0.00182   0.06459  -0.05368   0.01096   2.84424
   D40       -1.24184   0.00030   0.00104  -0.00378  -0.00274  -1.24458
   D41        2.94660   0.00030   0.00212  -0.00442  -0.00231   2.94429
   D42        0.85701   0.00040   0.00184  -0.00436  -0.00252   0.85448
   D43        0.87618   0.00002   0.00131  -0.00312  -0.00181   0.87436
   D44       -1.21858   0.00001   0.00239  -0.00376  -0.00138  -1.21995
   D45        2.97502   0.00011   0.00211  -0.00370  -0.00159   2.97343
   D46        2.96819  -0.00075  -0.00257  -0.00034  -0.00290   2.96529
   D47        0.87344  -0.00076  -0.00149  -0.00098  -0.00247   0.87097
   D48       -1.21615  -0.00066  -0.00176  -0.00093  -0.00268  -1.21884
   D49       -0.91603  -0.03161  -0.20534   0.15012  -0.05522  -0.97126
   D50        2.36321   0.00909   0.06563  -0.03290   0.03245   2.39566
   D51       -1.68458  -0.01871   0.05818  -0.04814   0.01033  -1.67425
   D52        0.34105  -0.00636   0.07419  -0.04218   0.03200   0.37305
   D53        3.08888   0.00107  -0.01004   0.02874   0.01887   3.10776
   D54       -0.06361  -0.00074   0.00619  -0.01358  -0.00753  -0.07114
   D55        0.74342   0.00080  -0.00827   0.04194   0.03381   0.77723
   D56       -2.40907  -0.00101   0.00795  -0.00037   0.00741  -2.40166
   D57       -1.42004   0.00046   0.03138  -0.07202  -0.04085  -1.46089
   D58        1.72720   0.00247   0.01422  -0.02623  -0.01229   1.71491
   D59        2.88742  -0.01016   0.00879  -0.04953  -0.04039   2.84703
   D60       -0.24851  -0.00814  -0.00837  -0.00374  -0.01183  -0.26035
   D61        0.74208   0.00656   0.00783  -0.03185  -0.02406   0.71802
   D62       -2.39386   0.00857  -0.00934   0.01394   0.00450  -2.38936
         Item               Value     Threshold  Converged?
 Maximum Force            0.077780     0.000450     NO 
 RMS     Force            0.011960     0.000300     NO 
 Maximum Displacement     0.252476     0.001800     NO 
 RMS     Displacement     0.081340     0.001200     NO 
 Predicted change in Energy=-6.361282D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 31 23:06:55 2021, MaxMem=  4294967296 cpu:        27.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.867553   -0.873068    1.116060
      2          6           0       -3.328648   -0.923565   -0.344953
      3          7           0       -1.389634   -0.817530    1.192485
      4          1           0       -3.238488   -1.759718    1.612972
      5          1           0       -3.284154    0.002674    1.592307
      6          1           0       -1.033628   -1.738091    0.970690
      7          1           0       -1.141035   -0.679768    2.161949
      8          8           0       -3.103283    0.287489   -0.899342
      9          8           0       -2.617925   -1.955885   -0.984831
     10          1           0       -4.400710   -1.117348   -0.366731
     11          1           0       -3.119805   -2.319471   -1.710905
     12          6           0        2.500267   -0.590113    0.926600
     13          6           0        3.567843    0.095893    0.051967
     14          7           0        4.598437   -0.902109   -0.327551
     15          1           0        4.044912    0.904617    0.583221
     16          1           0        3.104479    0.465098   -0.852296
     17          1           0        5.183981   -1.168895    0.456557
     18          1           0        5.206204   -0.526718   -1.048642
     19          1           0        4.164083   -1.747545   -0.687800
     20          8           0        2.040216   -1.765007    0.367276
     21          1           0        1.431111   -1.607243   -0.356731
     22          8           0        1.557809    0.393466    1.132356
     23          1           0        2.917553   -0.849796    1.895556
     24          8           0       -0.939069    2.054288    1.326143
     25          1           0       -0.574930    2.901065    1.070365
     26          1           0       -0.914505    2.005514    2.280770
     27          8           0       -0.171242   -0.895532   -1.311889
     28          1           0        0.068178   -0.574818   -2.182178
     29          1           0       -0.979764   -1.429795   -1.415706
     30         29           0       -0.383449    0.566645    0.062178
     31         17           0        0.653866    2.064297   -1.236264
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532878   0.000000
     3  N    1.480936   2.476839   0.000000
     4  H    1.081971   2.130904   2.117260   0.000000
     5  H    1.080413   2.147759   2.102808   1.763104   0.000000
     6  H    2.032899   2.767938   1.011615   2.296607   2.912308
     7  H    2.027835   3.336112   1.010268   2.422185   2.320168
     8  O    2.337585   1.350847   2.921198   3.243618   2.514388
     9  O    2.376668   1.407216   2.746863   2.678090   3.304762
    10  H    2.146837   1.089653   3.404060   2.383825   2.517732
    11  H    3.185505   1.964178   3.698512   3.372769   4.041111
    12  C    5.378611   5.975306   3.905604   5.896812   5.852700
    13  C    6.594354   6.982723   5.168336   7.225384   7.023618
    14  N    7.604332   7.927133   6.178564   8.119023   8.163316
    15  H    7.157252   7.653309   5.733348   7.823489   7.452984
    16  H    6.428863   6.600826   5.101305   7.159650   6.855987
    17  H    8.083914   8.553798   6.624006   8.521993   8.623910
    18  H    8.366090   8.573002   6.972252   8.939649   8.907360
    19  H    7.311808   7.545695   5.936680   7.751888   7.983633
    20  O    5.044049   5.480875   3.652746   5.423698   5.742326
    21  H    4.602895   4.808624   3.313656   5.070320   5.350169
    22  O    4.603065   5.272046   3.187091   5.279362   4.879435
    23  H    5.837432   6.636290   4.364311   6.229338   6.267363
    24  O    3.511781   4.167764   2.910020   4.462762   3.127202
    25  H    4.416140   4.920759   3.808754   5.395541   4.001623
    26  H    3.668403   4.615409   3.062628   4.474798   3.178142
    27  O    3.628434   3.302266   2.786117   4.325463   4.351017
    28  H    4.425590   3.877557   3.684084   5.171189   5.081178
    29  H    3.206794   2.630597   2.710262   3.792569   4.050966
    30  Cu   3.058466   3.325760   2.050840   3.996020   3.327680
    31  Cl   5.153827   5.057882   4.287148   6.155620   5.268691
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.597086   0.000000
     8  O    3.447240   3.762646   0.000000
     9  O    2.526162   3.702959   2.296869   0.000000
    10  H    3.675766   4.148636   1.985084   2.064828   0.000000
    11  H    3.446896   4.647920   2.730412   0.954600   2.211927
    12  C    3.715940   3.846193   5.958526   5.631589   7.040893
    13  C    5.037964   5.217969   6.741337   6.599126   8.071251
    14  N    5.839902   6.260079   7.813999   7.322455   9.001806
    15  H    5.738084   5.647716   7.326359   7.418534   8.736090
    16  H    5.030035   5.331114   6.210481   6.214872   7.685556
    17  H    6.264741   6.569127   8.522809   7.972872   9.620123
    18  H    6.669381   7.114687   8.350617   7.953841   9.649179
    19  H    5.455904   6.116003   7.549883   6.791706   8.593947
    20  O    3.132627   3.810374   5.680902   4.854163   6.514887
    21  H    2.802518   3.717512   4.944206   4.112269   5.852370
    22  O    3.359348   3.081501   5.085746   5.238195   6.327225
    23  H    4.154068   4.070873   6.734637   6.337316   7.664626
    24  O    3.810175   2.866082   3.571860   4.923479   4.990797
    25  H    4.662843   3.786079   4.135588   5.655760   5.731446
    26  H    3.968007   2.697438   4.225573   5.409110   5.377281
    27  O    2.581430   3.613115   3.188511   2.686554   4.339461
    28  H    3.536631   4.510504   3.528089   3.249021   4.853983
    29  H    2.406830   3.658984   2.779395   1.773695   3.591775
    30  Cu   2.561237   2.556662   2.898266   3.528777   4.377006
    31  Cl   4.709186   4.722225   4.169740   5.189383   6.035536
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.444558   0.000000
    13  C    7.325731   1.541203   0.000000
    14  N    7.968303   2.464255   1.483970   0.000000
    15  H    8.184799   2.176707   1.078824   2.097654   0.000000
    16  H    6.872609   2.154765   1.081068   2.092014   1.771525
    17  H    8.658787   2.785364   2.091718   1.014328   2.369171
    18  H    8.542540   3.350776   2.069592   1.015023   2.461767
    19  H    7.377593   2.591182   2.073890   1.016467   2.943409
    20  O    5.590356   1.380169   2.428171   2.787809   3.345494
    21  H    4.801239   1.955655   2.762848   3.244999   3.744984
    22  O    6.109357   1.377676   2.301310   3.613207   2.597788
    23  H    7.184442   1.086479   2.171641   2.787528   2.463965
    24  O    5.754046   4.356780   5.076524   6.491453   5.168534
    25  H    6.439398   4.654657   5.105751   6.571303   5.056288
    26  H    6.285087   4.497969   5.357766   6.756489   5.356254
    27  O    3.298612   3.498725   4.101680   4.870195   4.960638
    28  H    3.664581   3.947125   4.205818   4.906119   5.064639
    29  H    2.336331   4.278093   5.016225   5.707789   5.890039
    30  Cu   4.354439   3.225079   3.979248   5.208485   4.471698
    31  Cl   5.803732   3.890125   3.745052   5.018462   4.019275
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.950823   0.000000
    18  H    2.332274   1.636615   0.000000
    19  H    2.458782   1.638469   1.645188   0.000000
    20  O    2.755609   3.201029   3.682617   2.371562   0.000000
    21  H    2.709306   3.864922   3.987180   2.756525   0.959210
    22  O    2.517173   4.005846   4.349055   3.832697   2.340315
    23  H    3.051979   2.703561   3.743075   3.005581   1.985692
    24  O    4.860185   6.974011   7.075704   6.674734   4.937872
    25  H    4.813378   7.078587   7.047085   6.867239   5.394956
    26  H    5.323647   7.113098   7.413519   6.977816   5.158359
    27  O    3.576715   5.646286   5.396504   4.462114   2.909661
    28  H    3.474066   5.786820   5.261799   4.514963   3.435869
    29  H    4.537520   6.447107   6.262307   5.204803   3.523020
    30  Cu   3.607244   5.844990   5.802894   5.157324   3.376957
    31  Cl   2.951334   5.817311   5.241407   5.210813   4.376857
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.497253   0.000000
    23  H    2.802861   1.994261   0.000000
    24  O    4.675108   3.005043   4.861221   0.000000
    25  H    5.136696   3.292487   5.191082   0.956582   0.000000
    26  H    5.050776   3.167000   4.794356   0.956188   1.543504
    27  O    1.996596   3.259673   4.453139   4.031155   4.500249
    28  H    2.501149   3.760680   4.982214   4.498340   4.803580
    29  H    2.639173   4.031895   5.146837   4.433760   5.010069
    30  Cu   2.862499   2.223456   4.032889   2.029632   2.550024
    31  Cl   3.854594   3.036305   4.839887   3.017196   2.744204
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.677147   0.000000
    28  H    5.248017   0.957906   0.000000
    29  H    5.046736   0.974640   1.554557   0.000000
    30  Cu   2.697131   2.017684   2.558131   2.554507   0.000000
    31  Cl   3.851334   3.073615   2.864038   3.861299   2.237171
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.90D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.900783   -0.793898    1.163241
      2          6           0       -3.390039   -0.795187   -0.289461
      3          7           0       -1.420676   -0.797423    1.212651
      4          1           0       -3.297088   -1.675907    1.648694
      5          1           0       -3.273980    0.086967    1.665329
      6          1           0       -1.105141   -1.726154    0.965141
      7          1           0       -1.149249   -0.690187    2.179847
      8          8           0       -3.127494    0.417788   -0.822892
      9          8           0       -2.732115   -1.840394   -0.963951
     10          1           0       -4.469093   -0.946697   -0.294828
     11          1           0       -3.261008   -2.168606   -1.687699
     12          6           0        2.469662   -0.715548    0.877525
     13          6           0        3.547208   -0.052948   -0.002908
     14          7           0        4.530792   -1.081857   -0.422519
     15          1           0        4.065219    0.725095    0.535770
     16          1           0        3.082284    0.353228   -0.890362
     17          1           0        5.119609   -1.387887    0.344619
     18          1           0        5.139577   -0.715002   -1.147137
     19          1           0        4.057131   -1.901894   -0.791830
     20          8           0        1.953782   -1.859462    0.302897
     21          1           0        1.338246   -1.662718   -0.405969
     22          8           0        1.570401    0.299249    1.121467
     23          1           0        2.894024   -1.011905    1.832788
     24          8           0       -0.855488    2.051223    1.397031
     25          1           0       -0.463144    2.888503    1.151922
     26          1           0       -0.815471    1.981120    2.349805
     27          8           0       -0.252098   -0.869067   -1.315539
     28          1           0       -0.016178   -0.539344   -2.183414
     29          1           0       -1.082705   -1.369198   -1.414966
     30         29           0       -0.381743    0.570513    0.092243
     31         17           0        0.689677    2.054203   -1.194480
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7380263      0.3164817      0.2805063
 Leave Link  202 at Wed Mar 31 23:06:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1711.7366738673 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2290
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    302.546 Ang**2
 GePol: Cavity volume                                =    320.859 Ang**3
 Leave Link  301 at Wed Mar 31 23:06:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.51D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   486   487   487 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Wed Mar 31 23:06:57 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 31 23:06:57 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999836    0.013471    0.001472   -0.012030 Ang=   2.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7624 S= 0.9186
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41623105012    
 Leave Link  401 at Wed Mar 31 23:07:01 2021, MaxMem=  4294967296 cpu:        55.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15732300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2284.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   1917    513.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2284.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.14D-13 for   1929   1917.
 E= -2823.62724551190    
 DIIS: error= 2.16D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.62724551190     IErMin= 1 ErrMin= 2.16D-03
 ErrMax= 2.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-02 BMatP= 2.71D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.11D-03 MaxDP=1.25D-01              OVMax= 1.50D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.05D-03    CP:  9.74D-01
 E= -2823.63611538742     Delta-E=       -0.008869875523 Rises=F Damp=F
 DIIS: error= 7.64D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.63611538742     IErMin= 2 ErrMin= 7.64D-04
 ErrMax= 7.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 2.71D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
 Coeff-Com: -0.329D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.327D-01 0.103D+01
 Gap=     0.221 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=7.94D-03 DE=-8.87D-03 OVMax= 4.90D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  9.72D-01  1.05D+00
 E= -2823.63638111526     Delta-E=       -0.000265727838 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.63638111526     IErMin= 2 ErrMin= 7.64D-04
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 1.35D-03
 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01
 Coeff-Com: -0.597D-01 0.579D+00 0.481D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.130D-01 0.126D+00 0.887D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.77D-05 MaxDP=5.17D-03 DE=-2.66D-04 OVMax= 3.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  9.71D-01  1.07D+00  7.64D-01
 E= -2823.63635863113     Delta-E=        0.000022484134 Rises=F Damp=F
 DIIS: error= 1.80D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -2823.63638111526     IErMin= 2 ErrMin= 7.64D-04
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-03 BMatP= 1.35D-03
 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01
 Coeff-Com: -0.207D-01 0.931D-01 0.550D+00 0.378D+00
 Coeff-En:   0.000D+00 0.000D+00 0.530D+00 0.470D+00
 Coeff:     -0.395D-02 0.178D-01 0.533D+00 0.453D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=2.51D-03 DE= 2.25D-05 OVMax= 2.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  9.71D-01  1.07D+00  8.56D-01  6.01D-01
 E= -2823.63656100645     Delta-E=       -0.000202375329 Rises=F Damp=F
 DIIS: error= 2.95D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.63656100645     IErMin= 5 ErrMin= 2.95D-04
 ErrMax= 2.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-05 BMatP= 1.35D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03
 Coeff-Com: -0.109D-03-0.603D-01 0.227D+00 0.272D+00 0.562D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-03-0.601D-01 0.226D+00 0.271D+00 0.563D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=9.23D-06 MaxDP=6.31D-04 DE=-2.02D-04 OVMax= 1.33D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.38D-06    CP:  9.71D-01  1.07D+00  9.02D-01  6.89D-01  9.17D-01
 E= -2823.63657932202     Delta-E=       -0.000018315562 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.63657932202     IErMin= 6 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 8.04D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com:  0.465D-02-0.335D-01-0.770D-01-0.274D-01 0.854D-01 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.464D-02-0.335D-01-0.769D-01-0.274D-01 0.853D-01 0.105D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=9.27D-06 MaxDP=6.19D-04 DE=-1.83D-05 OVMax= 2.01D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.34D-06    CP:  9.71D-01  1.07D+00  9.29D-01  7.59D-01  1.01D+00
                    CP:  1.89D+00
 E= -2823.63659707422     Delta-E=       -0.000017752203 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.63659707422     IErMin= 7 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-06 BMatP= 9.57D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.189D-02 0.645D-01-0.151D+00-0.216D+00-0.493D+00-0.589D+00
 Coeff-Com:  0.239D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.188D-02 0.644D-01-0.151D+00-0.216D+00-0.492D+00-0.588D+00
 Coeff:      0.238D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=1.29D-03 DE=-1.78D-05 OVMax= 5.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.98D-06    CP:  9.71D-01  1.07D+00  9.47D-01  8.63D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.63663039213     Delta-E=       -0.000033317914 Rises=F Damp=F
 DIIS: error= 8.57D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.63663039213     IErMin= 8 ErrMin= 8.57D-05
 ErrMax= 8.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 6.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-02 0.312D-01 0.144D-01-0.210D-01-0.165D+00-0.710D+00
 Coeff-Com:  0.502D+00 0.135D+01
 Coeff:     -0.274D-02 0.312D-01 0.144D-01-0.210D-01-0.165D+00-0.710D+00
 Coeff:      0.502D+00 0.135D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.03D-03 DE=-3.33D-05 OVMax= 4.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.45D-06    CP:  9.71D-01  1.07D+00  9.55D-01  9.33D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00
 E= -2823.63664741209     Delta-E=       -0.000017019954 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.63664741209     IErMin= 9 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04-0.227D-01 0.798D-01 0.103D+00 0.196D+00 0.731D-01
 Coeff-Com: -0.105D+01 0.377D+00 0.124D+01
 Coeff:      0.265D-04-0.227D-01 0.798D-01 0.103D+00 0.196D+00 0.731D-01
 Coeff:     -0.105D+01 0.377D+00 0.124D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=7.36D-04 DE=-1.70D-05 OVMax= 3.50D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.50D-06    CP:  9.71D-01  1.07D+00  9.62D-01  9.74D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2823.63665501323     Delta-E=       -0.000007601142 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.63665501323     IErMin=10 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-02-0.206D-01 0.204D-01 0.412D-01 0.141D+00 0.295D+00
 Coeff-Com: -0.554D+00-0.400D+00 0.432D+00 0.104D+01
 Coeff:      0.112D-02-0.206D-01 0.204D-01 0.412D-01 0.141D+00 0.295D+00
 Coeff:     -0.554D+00-0.400D+00 0.432D+00 0.104D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=6.84D-06 MaxDP=4.84D-04 DE=-7.60D-06 OVMax= 2.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  9.71D-01  1.07D+00  9.63D-01  9.90D-01  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.97D+00
 E= -2823.63665769571     Delta-E=       -0.000002682484 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.63665769571     IErMin=11 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 6.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03 0.628D-02-0.269D-01-0.330D-01-0.556D-01 0.177D-02
 Coeff-Com:  0.309D+00-0.152D+00-0.400D+00 0.106D+00 0.124D+01
 Coeff:      0.104D-03 0.628D-02-0.269D-01-0.330D-01-0.556D-01 0.177D-02
 Coeff:      0.309D+00-0.152D+00-0.400D+00 0.106D+00 0.124D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=3.73D-04 DE=-2.68D-06 OVMax= 1.67D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.71D-01  1.07D+00  9.62D-01  1.00D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  2.52D+00
                    CP:  1.75D+00
 E= -2823.63665911309     Delta-E=       -0.000001417377 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.63665911309     IErMin=12 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 3.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-03 0.115D-01-0.144D-01-0.247D-01-0.827D-01-0.148D+00
 Coeff-Com:  0.313D+00 0.201D+00-0.263D+00-0.521D+00 0.138D+00 0.139D+01
 Coeff:     -0.548D-03 0.115D-01-0.144D-01-0.247D-01-0.827D-01-0.148D+00
 Coeff:      0.313D+00 0.201D+00-0.263D+00-0.521D+00 0.138D+00 0.139D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=3.84D-04 DE=-1.42D-06 OVMax= 1.73D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.55D-07    CP:  9.71D-01  1.07D+00  9.62D-01  1.01D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  2.97D+00
                    CP:  2.51D+00  2.31D+00
 E= -2823.63666032545     Delta-E=       -0.000001212357 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.63666032545     IErMin=13 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-03-0.252D-02 0.142D-01 0.165D-01 0.244D-01-0.259D-01
 Coeff-Com: -0.145D+00 0.121D+00 0.221D+00-0.123D+00-0.757D+00 0.305D-01
 Coeff-Com:  0.163D+01
 Coeff:     -0.113D-03-0.252D-02 0.142D-01 0.165D-01 0.244D-01-0.259D-01
 Coeff:     -0.145D+00 0.121D+00 0.221D+00-0.123D+00-0.757D+00 0.305D-01
 Coeff:      0.163D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=4.69D-04 DE=-1.21D-06 OVMax= 2.13D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  9.71D-01  1.07D+00  9.62D-01  1.02D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.19D+00
 E= -2823.63666157081     Delta-E=       -0.000001245360 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.63666157081     IErMin=14 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-03-0.945D-02 0.137D-01 0.214D-01 0.677D-01 0.960D-01
 Coeff-Com: -0.254D+00-0.130D+00 0.256D+00 0.378D+00-0.316D+00-0.113D+01
 Coeff-Com:  0.477D+00 0.153D+01
 Coeff:      0.408D-03-0.945D-02 0.137D-01 0.214D-01 0.677D-01 0.960D-01
 Coeff:     -0.254D+00-0.130D+00 0.256D+00 0.378D+00-0.316D+00-0.113D+01
 Coeff:      0.477D+00 0.153D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.49D-06 MaxDP=5.58D-04 DE=-1.25D-06 OVMax= 2.59D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  9.71D-01  1.07D+00  9.60D-01  1.03D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2823.63666278930     Delta-E=       -0.000001218490 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.63666278930     IErMin=15 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-08 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.294D-02-0.160D-01-0.191D-01-0.298D-01 0.178D-01
 Coeff-Com:  0.165D+00-0.123D+00-0.225D+00 0.147D+00 0.795D+00-0.139D+00
 Coeff-Com: -0.174D+01 0.165D+00 0.200D+01
 Coeff:      0.102D-03 0.294D-02-0.160D-01-0.191D-01-0.298D-01 0.178D-01
 Coeff:      0.165D+00-0.123D+00-0.225D+00 0.147D+00 0.795D+00-0.139D+00
 Coeff:     -0.174D+01 0.165D+00 0.200D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=7.91D-06 MaxDP=8.06D-04 DE=-1.22D-06 OVMax= 3.76D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.39D-06    CP:  9.71D-01  1.07D+00  9.59D-01  1.04D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2823.63666403899     Delta-E=       -0.000001249688 Rises=F Damp=F
 DIIS: error= 8.75D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.63666403899     IErMin=16 ErrMin= 8.75D-06
 ErrMax= 8.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 8.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03 0.651D-02-0.116D-01-0.167D-01-0.486D-01-0.604D-01
 Coeff-Com:  0.186D+00 0.707D-01-0.181D+00-0.244D+00 0.287D+00 0.700D+00
 Coeff-Com: -0.496D+00-0.990D+00 0.311D+00 0.149D+01
 Coeff:     -0.238D-03 0.651D-02-0.116D-01-0.167D-01-0.486D-01-0.604D-01
 Coeff:      0.186D+00 0.707D-01-0.181D+00-0.244D+00 0.287D+00 0.700D+00
 Coeff:     -0.496D+00-0.990D+00 0.311D+00 0.149D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.99D-06 MaxDP=6.11D-04 DE=-1.25D-06 OVMax= 2.87D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  9.71D-01  1.07D+00  9.57D-01  1.04D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2823.63666459581     Delta-E=       -0.000000556822 Rises=F Damp=F
 DIIS: error= 5.31D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.63666459581     IErMin=17 ErrMin= 5.31D-06
 ErrMax= 5.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.795D-04 0.499D-03 0.199D-02 0.189D-02-0.161D-02-0.179D-01
 Coeff-Com: -0.900D-02 0.491D-01 0.329D-01-0.899D-01-0.170D+00 0.145D+00
 Coeff-Com:  0.423D+00-0.226D+00-0.514D+00 0.283D+00 0.109D+01
 Coeff:     -0.795D-04 0.499D-03 0.199D-02 0.189D-02-0.161D-02-0.179D-01
 Coeff:     -0.900D-02 0.491D-01 0.329D-01-0.899D-01-0.170D+00 0.145D+00
 Coeff:      0.423D+00-0.226D+00-0.514D+00 0.283D+00 0.109D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=2.11D-04 DE=-5.57D-07 OVMax= 9.90D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  9.71D-01  1.07D+00  9.56D-01  1.04D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.38D+00
 E= -2823.63666472821     Delta-E=       -0.000000132399 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.63666472821     IErMin=17 ErrMin= 5.31D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 2.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.362D-02 0.713D-02 0.984D-02 0.279D-01 0.281D-01
 Coeff-Com: -0.106D+00-0.257D-01 0.103D+00 0.112D+00-0.185D+00-0.365D+00
 Coeff-Com:  0.376D+00 0.505D+00-0.287D+00-0.757D+00 0.113D+00 0.145D+01
 Coeff:      0.121D-03-0.362D-02 0.713D-02 0.984D-02 0.279D-01 0.281D-01
 Coeff:     -0.106D+00-0.257D-01 0.103D+00 0.112D+00-0.185D+00-0.365D+00
 Coeff:      0.376D+00 0.505D+00-0.287D+00-0.757D+00 0.113D+00 0.145D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.54D-04 DE=-1.32D-07 OVMax= 7.24D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.16D-07    CP:  9.71D-01  1.07D+00  9.55D-01  1.05D+00  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.69D+00  2.60D+00
 E= -2823.63666482361     Delta-E=       -0.000000095401 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.63666482361     IErMin=19 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04 0.365D-03-0.307D-02-0.381D-02-0.346D-02 0.862D-02
 Coeff-Com:  0.266D-01-0.286D-01-0.583D-01 0.479D-01 0.217D+00-0.518D-01
 Coeff-Com: -0.513D+00 0.112D+00 0.563D+00-0.459D-01-0.123D+01-0.388D+00
 Coeff-Com:  0.235D+01
 Coeff:      0.401D-04 0.365D-03-0.307D-02-0.381D-02-0.346D-02 0.862D-02
 Coeff:      0.266D-01-0.286D-01-0.583D-01 0.479D-01 0.217D+00-0.518D-01
 Coeff:     -0.513D+00 0.112D+00 0.563D+00-0.459D-01-0.123D+01-0.388D+00
 Coeff:      0.235D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=2.19D-04 DE=-9.54D-08 OVMax= 1.03D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.64D-07    CP:  9.71D-01  1.07D+00  9.54D-01  1.05D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  2.13D+00  3.00D+00  3.00D+00
 E= -2823.63666493956     Delta-E=       -0.000000115953 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666493956     IErMin=20 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-04 0.300D-02-0.735D-02-0.957D-02-0.238D-01-0.152D-01
 Coeff-Com:  0.917D-01 0.890D-02-0.107D+00-0.715D-01 0.252D+00 0.258D+00
 Coeff-Com: -0.550D+00-0.329D+00 0.489D+00 0.601D+00-0.709D+00-0.143D+01
 Coeff-Com:  0.114D+01 0.141D+01
 Coeff:     -0.704D-04 0.300D-02-0.735D-02-0.957D-02-0.238D-01-0.152D-01
 Coeff:      0.917D-01 0.890D-02-0.107D+00-0.715D-01 0.252D+00 0.258D+00
 Coeff:     -0.550D+00-0.329D+00 0.489D+00 0.601D+00-0.709D+00-0.143D+01
 Coeff:      0.114D+01 0.141D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=2.33D-04 DE=-1.16D-07 OVMax= 1.08D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.63666500698     Delta-E=       -0.000000067420 Rises=F Damp=F
 DIIS: error= 8.18D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666500698     IErMin=20 ErrMin= 8.18D-07
 ErrMax= 8.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 5.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03-0.641D-03-0.528D-03-0.257D-02-0.185D-02 0.502D-02
 Coeff-Com:  0.774D-02 0.117D-02-0.286D-01-0.182D-01 0.634D-01 0.609D-01
 Coeff-Com: -0.965D-01-0.104D+00 0.143D+00 0.294D+00-0.206D+00-0.638D+00
 Coeff-Com:  0.410D+00 0.111D+01
 Coeff:      0.283D-03-0.641D-03-0.528D-03-0.257D-02-0.185D-02 0.502D-02
 Coeff:      0.774D-02 0.117D-02-0.286D-01-0.182D-01 0.634D-01 0.609D-01
 Coeff:     -0.965D-01-0.104D+00 0.143D+00 0.294D+00-0.206D+00-0.638D+00
 Coeff:      0.410D+00 0.111D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.01D-04 DE=-6.74D-08 OVMax= 4.70D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00
 E= -2823.63666501823     Delta-E=       -0.000000011253 Rises=F Damp=F
 DIIS: error= 5.28D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666501823     IErMin=20 ErrMin= 5.28D-07
 ErrMax= 5.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-03 0.294D-03 0.558D-03-0.194D-02-0.222D-02 0.492D-02
 Coeff-Com:  0.655D-02-0.923D-02-0.306D-01 0.907D-02 0.832D-01-0.744D-02
 Coeff-Com: -0.996D-01-0.186D-01 0.199D+00 0.140D+00-0.376D+00-0.967D-01
 Coeff-Com:  0.315D+00 0.882D+00
 Coeff:      0.304D-03 0.294D-03 0.558D-03-0.194D-02-0.222D-02 0.492D-02
 Coeff:      0.655D-02-0.923D-02-0.306D-01 0.907D-02 0.832D-01-0.744D-02
 Coeff:     -0.996D-01-0.186D-01 0.199D+00 0.140D+00-0.376D+00-0.967D-01
 Coeff:      0.315D+00 0.882D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.02D-05 DE=-1.13D-08 OVMax= 9.30D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.22D-08    CP:  1.00D+00  1.21D+00
 E= -2823.63666501932     Delta-E=       -0.000000001090 Rises=F Damp=F
 DIIS: error= 5.09D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666501932     IErMin=20 ErrMin= 5.09D-07
 ErrMax= 5.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.927D-04 0.326D-03-0.497D-03 0.194D-04 0.969D-04-0.134D-02
 Coeff-Com:  0.314D-02 0.232D-02-0.787D-02-0.680D-02 0.164D-01 0.107D-01
 Coeff-Com: -0.289D-01-0.312D-01 0.692D-01 0.758D-01-0.116D+00-0.212D+00
 Coeff-Com:  0.200D+00 0.103D+01
 Coeff:      0.927D-04 0.326D-03-0.497D-03 0.194D-04 0.969D-04-0.134D-02
 Coeff:      0.314D-02 0.232D-02-0.787D-02-0.680D-02 0.164D-01 0.107D-01
 Coeff:     -0.289D-01-0.312D-01 0.692D-01 0.758D-01-0.116D+00-0.212D+00
 Coeff:      0.200D+00 0.103D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.72D-08 MaxDP=6.12D-06 DE=-1.09D-09 OVMax= 2.78D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.00D+00  1.28D+00  1.74D+00
 E= -2823.63666501982     Delta-E=       -0.000000000498 Rises=F Damp=F
 DIIS: error= 4.97D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666501982     IErMin=20 ErrMin= 4.97D-07
 ErrMax= 4.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03 0.566D-03 0.479D-03-0.157D-02-0.265D-02 0.366D-02
 Coeff-Com:  0.122D-01-0.499D-02-0.314D-01 0.659D-02 0.362D-01 0.174D-02
 Coeff-Com: -0.741D-01-0.437D-01 0.145D+00 0.219D-01-0.122D+00-0.321D+00
 Coeff-Com:  0.123D-01 0.136D+01
 Coeff:     -0.167D-03 0.566D-03 0.479D-03-0.157D-02-0.265D-02 0.366D-02
 Coeff:      0.122D-01-0.499D-02-0.314D-01 0.659D-02 0.362D-01 0.174D-02
 Coeff:     -0.741D-01-0.437D-01 0.145D+00 0.219D-01-0.122D+00-0.321D+00
 Coeff:      0.123D-01 0.136D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=6.72D-08 MaxDP=5.06D-06 DE=-4.98D-10 OVMax= 2.00D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.00D+00  1.32D+00  2.48D+00  2.25D+00
 E= -2823.63666502013     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666502013     IErMin=20 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-03 0.317D-03-0.199D-02 0.328D-03 0.211D-02 0.144D-02
 Coeff-Com: -0.601D-02 0.497D-02 0.333D-02-0.100D-01 0.110D-02 0.201D-01
 Coeff-Com: -0.889D-02-0.599D-01 0.418D-01 0.149D+00-0.237D-01-0.744D+00
 Coeff-Com: -0.383D+00 0.201D+01
 Coeff:      0.476D-03 0.317D-03-0.199D-02 0.328D-03 0.211D-02 0.144D-02
 Coeff:     -0.601D-02 0.497D-02 0.333D-02-0.100D-01 0.110D-02 0.201D-01
 Coeff:     -0.889D-02-0.599D-01 0.418D-01 0.149D+00-0.237D-01-0.744D+00
 Coeff:     -0.383D+00 0.201D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=9.90D-08 MaxDP=7.41D-06 DE=-3.13D-10 OVMax= 2.99D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.00D+00  1.36D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2823.63666502062     Delta-E=       -0.000000000490 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666502062     IErMin=20 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 7.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-03 0.508D-03 0.242D-02-0.345D-02-0.101D-01 0.512D-02
 Coeff-Com:  0.313D-01-0.110D-01-0.416D-01 0.141D-01 0.840D-01 0.153D-01
 Coeff-Com: -0.183D+00 0.249D-01 0.244D+00 0.277D+00-0.640D+00-0.163D+01
 Coeff-Com:  0.147D+01 0.135D+01
 Coeff:     -0.261D-03 0.508D-03 0.242D-02-0.345D-02-0.101D-01 0.512D-02
 Coeff:      0.313D-01-0.110D-01-0.416D-01 0.141D-01 0.840D-01 0.153D-01
 Coeff:     -0.183D+00 0.249D-01 0.244D+00 0.277D+00-0.640D+00-0.163D+01
 Coeff:      0.147D+01 0.135D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.06D-05 DE=-4.90D-10 OVMax= 4.21D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.00D+00  1.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.63666502100     Delta-E=       -0.000000000373 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666502100     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-12 BMatP= 4.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-03-0.286D-03-0.318D-03-0.623D-03 0.151D-02-0.522D-03
 Coeff-Com:  0.953D-03-0.514D-03-0.220D-02-0.652D-03 0.134D-01 0.443D-02
 Coeff-Com: -0.204D-01-0.394D-01 0.402D-01 0.242D+00 0.698D-01-0.688D+00
 Coeff-Com:  0.239D-01 0.136D+01
 Coeff:      0.326D-03-0.286D-03-0.318D-03-0.623D-03 0.151D-02-0.522D-03
 Coeff:      0.953D-03-0.514D-03-0.220D-02-0.652D-03 0.134D-01 0.443D-02
 Coeff:     -0.204D-01-0.394D-01 0.402D-01 0.242D+00 0.698D-01-0.688D+00
 Coeff:      0.239D-01 0.136D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=6.16D-08 MaxDP=4.86D-06 DE=-3.73D-10 OVMax= 1.88D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.11D-08    CP:  1.00D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00
 E= -2823.63666502103     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666502103     IErMin=20 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 8.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-03 0.742D-03 0.206D-02-0.640D-03-0.762D-02 0.357D-02
 Coeff-Com:  0.876D-02-0.418D-02-0.199D-01 0.338D-02 0.415D-01-0.147D-01
 Coeff-Com: -0.661D-01-0.317D-01 0.223D+00 0.311D+00-0.551D+00-0.215D+00
 Coeff-Com:  0.539D+00 0.778D+00
 Coeff:     -0.598D-03 0.742D-03 0.206D-02-0.640D-03-0.762D-02 0.357D-02
 Coeff:      0.876D-02-0.418D-02-0.199D-01 0.338D-02 0.415D-01-0.147D-01
 Coeff:     -0.661D-01-0.317D-01 0.223D+00 0.311D+00-0.551D+00-0.215D+00
 Coeff:      0.539D+00 0.778D+00
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=9.09D-07 DE=-3.37D-11 OVMax= 3.47D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.47D-09    CP:  1.00D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.20D+00
 E= -2823.63666502109     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63666502109     IErMin=20 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04-0.859D-05-0.984D-04 0.486D-03 0.145D-03-0.105D-02
 Coeff-Com:  0.308D-03 0.131D-02 0.455D-04-0.312D-02 0.754D-03 0.671D-02
 Coeff-Com:  0.240D-02-0.306D-01-0.231D-01 0.996D-01-0.114D-01-0.216D+00
 Coeff-Com:  0.989D-01 0.107D+01
 Coeff:     -0.256D-04-0.859D-05-0.984D-04 0.486D-03 0.145D-03-0.105D-02
 Coeff:      0.308D-03 0.131D-02 0.455D-04-0.312D-02 0.754D-03 0.671D-02
 Coeff:      0.240D-02-0.306D-01-0.231D-01 0.996D-01-0.114D-01-0.216D+00
 Coeff:      0.989D-01 0.107D+01
 Gap=     0.222 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=4.20D-09 MaxDP=3.48D-07 DE=-6.09D-11 OVMax= 1.16D-06

 Error on total polarization charges =  0.00872
 SCF Done:  E(UBHandHLYP) =  -2823.63666502     A.U. after   29 cycles
            NFock= 29  Conv=0.42D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7629 S= 0.9188
 <L.S>= 0.000000000000E+00
 KE= 2.819734050318D+03 PE=-1.010056290436D+04 EE= 2.745455515158D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7629,   after     0.7977
 Leave Link  502 at Wed Mar 31 23:14:31 2021, MaxMem=  4294967296 cpu:      7127.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.41033337D+02


 **** Warning!!: The largest beta MO coefficient is  0.39166284D+02

 Leave Link  801 at Wed Mar 31 23:14:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Wed Mar 31 23:14:31 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Mar 31 23:14:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Mar 31 23:21:28 2021, MaxMem=  4294967296 cpu:      6623.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 850000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.03D+02 2.25D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 7.69D+00 5.14D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.54D-01 6.92D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 3.21D-03 6.48D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.86D-05 4.58D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.50D-07 3.86D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 5.44D-09 4.30D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 4.93D-11 5.31D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.47D-13 4.45D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.58D-15 4.49D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 7.38D-15 4.83D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.35D-15 2.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   708 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      148.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Mar 31 23:56:26 2021, MaxMem=  4294967296 cpu:     33405.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Wed Mar 31 23:56:38 2021, MaxMem=  4294967296 cpu:       194.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 31 23:56:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 00:01:59 2021, MaxMem=  4294967296 cpu:      5091.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.36149733D+00-3.87045544D+00 1.63020605D+00
 Polarizability= 1.53020730D+02 1.94058111D+00 1.50148902D+02
                -4.06846644D+00-9.41927235D+00 1.42209487D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000656955    0.001025903   -0.000626575
      2        6           0.000067026    0.000203053    0.000303754
      3        7          -0.002660101   -0.000100403    0.000374855
      4        1           0.000245578   -0.000110644    0.000308316
      5        1           0.000149040    0.000087787   -0.000159236
      6        1           0.000498562    0.000929291    0.000271710
      7        1          -0.000370022   -0.000184571    0.000348836
      8        8          -0.000118529   -0.000116766    0.000220386
      9        8          -0.000099284   -0.000184209   -0.000014236
     10        1          -0.000013267   -0.000312526   -0.000019474
     11        1          -0.000154028    0.000024510    0.000054254
     12        6          -0.003056853    0.010114004   -0.004613063
     13        6          -0.000714012   -0.003023675    0.001114778
     14        7          -0.000113177    0.001149535   -0.000927728
     15        1          -0.000143368   -0.000016575    0.000177090
     16        1           0.001431657    0.000269657   -0.000854135
     17        1           0.000717639    0.000229600   -0.000020488
     18        1           0.000201454   -0.001256918    0.000109975
     19        1           0.000053596    0.000025049   -0.000183912
     20        8          -0.000412247    0.001387059    0.002325038
     21        1           0.000354840    0.000592248   -0.002459017
     22        8           0.011535036   -0.015201830    0.003950552
     23        1           0.000134417    0.001764695    0.003246384
     24        8          -0.001232257    0.000251211    0.000502091
     25        1          -0.000193044    0.000168105    0.000120283
     26        1          -0.000267552    0.000198604   -0.000704198
     27        8           0.000717043   -0.002210520   -0.004333277
     28        1           0.001280620    0.000856247    0.000495886
     29        1           0.000289027   -0.000068761    0.001404920
     30       29          -0.009691635    0.001429836    0.003141754
     31       17           0.000906884    0.002081004   -0.003555524
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015201830 RMS     0.002791711
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 00:01:59 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.036630937 RMS     0.005871575
 Search for a local minimum.
 Step number   7 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58716D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.59D-03 DEPred=-6.36D-03 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.93D-01 DXNew= 2.5227D-01 5.7795D-01
 Trust test= 1.04D+00 RLast= 1.93D-01 DXMaxT set to 2.52D-01
 ITU=  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00893  -0.00423  -0.00231  -0.00019   0.00124
     Eigenvalues ---    0.00222   0.00269   0.00320   0.00502   0.00737
     Eigenvalues ---    0.00828   0.00907   0.01035   0.02062   0.02113
     Eigenvalues ---    0.02579   0.03072   0.03550   0.03786   0.04075
     Eigenvalues ---    0.04113   0.04286   0.04428   0.04536   0.04614
     Eigenvalues ---    0.04988   0.05119   0.05221   0.05278   0.05578
     Eigenvalues ---    0.05945   0.06029   0.06807   0.06846   0.07371
     Eigenvalues ---    0.07599   0.07683   0.08380   0.09154   0.09811
     Eigenvalues ---    0.10154   0.10385   0.11122   0.11469   0.11729
     Eigenvalues ---    0.12259   0.13290   0.13790   0.14156   0.14765
     Eigenvalues ---    0.15870   0.16814   0.17140   0.17366   0.19276
     Eigenvalues ---    0.22102   0.22256   0.22481   0.25207   0.28398
     Eigenvalues ---    0.30801   0.31432   0.31856   0.32389   0.33216
     Eigenvalues ---    0.34898   0.35923   0.36458   0.36946   0.37198
     Eigenvalues ---    0.37257   0.37603   0.44125   0.44652   0.45061
     Eigenvalues ---    0.45789   0.46317   0.46542   0.46721   0.46966
     Eigenvalues ---    0.53377   0.55763   0.56166   0.56508   0.56524
     Eigenvalues ---    0.75248   1.73250
 Eigenvalue     1 is  -8.93D-03 should be greater than     0.000000 Eigenvector:
                          D49       D38       D37       D57       D39
   1                   -0.61488   0.34472   0.29117   0.27847   0.27020
                          D58       A39       A43       A44       D51
   1                    0.23978  -0.22993   0.15911  -0.13441   0.13375
 Eigenvalue     2 is  -4.23D-03 should be greater than     0.000000 Eigenvector:
                          D52       D50       D51       D57       R23
   1                    0.39449   0.36360   0.27997  -0.24821   0.23338
                          D49       D22       D24       D26       A56
   1                   -0.22303   0.22256   0.21846   0.21235  -0.17000
 Eigenvalue     3 is  -2.31D-03 should be greater than     0.000000 Eigenvector:
                          D51       D52       D24       D26       D22
   1                    0.30319   0.28507  -0.27890  -0.26794  -0.25949
                          D50       D58       A44       A56       R23
   1                    0.24586  -0.22751   0.21147   0.17863   0.16214
 Eigenvalue     4 is  -1.92D-04 should be greater than     0.000000 Eigenvector:
                          D55       D56       D53       D54       R23
   1                   -0.52980  -0.47958  -0.29580  -0.24558  -0.23408
                          D62       A44       D50       D25       A42
   1                   -0.13426  -0.12613   0.12245   0.11363   0.10356
 RFO step:  Lambda=-8.97375448D-03 EMin=-8.92507238D-03
 I=     1 Eig=   -8.93D-03 Dot1= -2.92D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.23D-03 Dot1=  8.32D-04
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -2.31D-03 Dot1=  1.16D-04
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.24D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -7.60D-04.
 Quartic linear search produced a step of  1.34717.
 Iteration  1 RMS(Cart)=  0.25514200 RMS(Int)=  0.01774275
 Iteration  2 RMS(Cart)=  0.04336329 RMS(Int)=  0.00153985
 Iteration  3 RMS(Cart)=  0.00201631 RMS(Int)=  0.00141332
 Iteration  4 RMS(Cart)=  0.00000486 RMS(Int)=  0.00141332
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00141332
 ITry= 1 IFail=0 DXMaxC= 9.28D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89672  -0.00028   0.00133  -0.00097   0.00037   2.89709
    R2        2.79856  -0.00073  -0.00064  -0.00029  -0.00093   2.79763
    R3        2.04463   0.00013   0.00000   0.00042   0.00043   2.04506
    R4        2.04168  -0.00006  -0.00025  -0.00085  -0.00110   2.04058
    R5        2.55273  -0.00018  -0.00036  -0.00188  -0.00224   2.55049
    R6        2.65925  -0.00004   0.00009   0.00129   0.00138   2.66063
    R7        2.05915   0.00007   0.00008   0.00007   0.00015   2.05929
    R8        1.91168  -0.00073  -0.00068  -0.00156  -0.00224   1.90944
    R9        1.90913   0.00020  -0.00101  -0.00056  -0.00157   1.90756
   R10        3.87553   0.00040  -0.01171   0.00614  -0.00557   3.86995
   R11        1.80393   0.00004  -0.00040   0.00013  -0.00027   1.80366
   R12        2.91245   0.00002  -0.00233   0.00723   0.00490   2.91735
   R13        2.60814  -0.00096  -0.00345  -0.00639  -0.00985   2.59830
   R14        2.60343  -0.01816  -0.04706  -0.00912  -0.05618   2.54725
   R15        2.05315   0.00254   0.00757  -0.00178   0.00579   2.05893
   R16        2.80430   0.00078  -0.00195  -0.00327  -0.00521   2.79908
   R17        2.03868   0.00001  -0.00046  -0.00027  -0.00073   2.03795
   R18        2.04292   0.00017   0.00460  -0.00031   0.00429   2.04722
   R19        1.91680   0.00036   0.00110  -0.00004   0.00106   1.91786
   R20        1.91812  -0.00045  -0.00154  -0.00241  -0.00395   1.91416
   R21        1.92084   0.00003   0.00014   0.00006   0.00019   1.92104
   R22        1.81264   0.01032   0.00209  -0.00063   0.00146   1.81410
   R23        3.77302   0.01048   0.02757   0.12354   0.15111   3.92413
   R24        1.80768   0.00004   0.00071  -0.00004   0.00067   1.80835
   R25        1.80693  -0.00071   0.00017   0.00037   0.00054   1.80747
   R26        3.83545   0.00088  -0.01816   0.01896   0.00080   3.83625
   R27        1.81018   0.00017  -0.00013   0.00008  -0.00005   1.81013
   R28        1.84180  -0.00036  -0.00235  -0.00042  -0.00277   1.83903
   R29        3.81287   0.00555   0.05936   0.00948   0.06884   3.88171
   R30        4.22764   0.00388   0.01949  -0.00426   0.01523   4.24288
    A1        1.92902   0.00134  -0.00172  -0.00575  -0.00750   1.92153
    A2        1.88348  -0.00026  -0.00195  -0.00156  -0.00356   1.87992
    A3        1.90800  -0.00037   0.00180   0.00292   0.00474   1.91273
    A4        1.92748  -0.00060  -0.00167  -0.00193  -0.00365   1.92383
    A5        1.90886  -0.00039   0.00315   0.00505   0.00821   1.91707
    A6        1.90667   0.00028   0.00038   0.00129   0.00168   1.90835
    A7        1.88751  -0.00021   0.00295   0.00706   0.01001   1.89751
    A8        1.88140   0.00041  -0.00358  -0.00495  -0.00852   1.87288
    A9        1.89743  -0.00006   0.00209   0.00053   0.00261   1.90004
   A10        1.96796   0.00009   0.00173   0.00157   0.00332   1.97128
   A11        1.89165   0.00009  -0.00215  -0.00516  -0.00732   1.88432
   A12        1.93623  -0.00034  -0.00085   0.00117   0.00032   1.93655
   A13        1.88153   0.00078   0.00247  -0.01392  -0.01147   1.87007
   A14        1.87571  -0.00054   0.00533   0.00206   0.00742   1.88312
   A15        2.07886  -0.00008  -0.01371   0.01044  -0.00330   2.07557
   A16        1.82129  -0.00011  -0.00273  -0.00018  -0.00291   1.81839
   A17        1.89725  -0.00037   0.00181   0.00260   0.00434   1.90159
   A18        1.89243   0.00030   0.00798  -0.00223   0.00575   1.89818
   A19        1.93878  -0.00027   0.00017   0.00213   0.00229   1.94107
   A20        1.96040  -0.00256  -0.00726  -0.01837  -0.02571   1.93468
   A21        1.81402   0.00673   0.02347  -0.01958   0.00373   1.81775
   A22        1.92459  -0.00035  -0.00156  -0.00615  -0.00760   1.91699
   A23        2.02668  -0.00059  -0.01408   0.00681  -0.00744   2.01924
   A24        1.86082   0.00098   0.01329   0.01346   0.02671   1.88753
   A25        1.87568  -0.00440  -0.01469   0.02451   0.00981   1.88550
   A26        1.90377   0.00021   0.00758  -0.00892  -0.00136   1.90241
   A27        1.93963  -0.00041  -0.00219   0.00388   0.00169   1.94132
   A28        1.90689   0.00109  -0.00036  -0.01222  -0.01259   1.89430
   A29        1.89967   0.00015  -0.00113   0.00359   0.00246   1.90212
   A30        1.88960  -0.00098  -0.00638   0.00447  -0.00197   1.88763
   A31        1.92349  -0.00008   0.00242   0.00914   0.01156   1.93505
   A32        1.96069   0.00007  -0.00071  -0.00045  -0.00117   1.95952
   A33        1.92709   0.00148   0.00093  -0.00449  -0.00356   1.92353
   A34        1.93183  -0.00020  -0.00122  -0.00638  -0.00762   1.92421
   A35        1.87632  -0.00081  -0.00060   0.00489   0.00430   1.88062
   A36        1.87747   0.00008   0.00128   0.00252   0.00379   1.88126
   A37        1.88777  -0.00071   0.00038   0.00459   0.00495   1.89272
   A38        1.95794   0.02987  -0.03206   0.00176  -0.03031   1.92763
   A39        2.76341   0.03663  -0.01291   0.08471   0.07180   2.83521
   A40        1.87793  -0.00022  -0.00098  -0.00116  -0.00282   1.87511
   A41        1.95854   0.00030  -0.00018  -0.00996  -0.01065   1.94789
   A42        2.18624   0.00026  -0.01444  -0.00913  -0.02402   2.16222
   A43        1.93199  -0.01016  -0.03828  -0.12415  -0.15958   1.77242
   A44        2.11919  -0.01003  -0.01727   0.10569   0.08636   2.20555
   A45        1.58773   0.03586   0.09784   0.04240   0.13701   1.72475
   A46        1.86931   0.00419   0.01861  -0.00684   0.01170   1.88100
   A47        1.98491  -0.00615  -0.03201  -0.00336  -0.03193   1.95298
   A48        1.96334  -0.01195  -0.02700  -0.01016  -0.04492   1.91842
   A49        1.58796  -0.00260  -0.01102  -0.00930  -0.01519   1.57277
   A50        1.50858   0.00456   0.01489   0.00695   0.02446   1.53304
   A51        1.56850   0.00151   0.00174  -0.02130  -0.01700   1.55150
   A52        1.61192  -0.00382  -0.01142   0.01908   0.00773   1.61965
   A53        3.12050   0.00074   0.00347   0.02603   0.03219   3.15269
   A54        3.18042  -0.00231  -0.00968  -0.00222  -0.00927   3.17115
   A55        3.10738  -0.00155  -0.03847  -0.03754  -0.07478   3.03260
   A56        3.31617   0.00247  -0.07508  -0.03996  -0.11544   3.20073
    D1       -1.24109  -0.00017  -0.00739  -0.00840  -0.01576  -1.25685
    D2        0.89150   0.00006  -0.00568  -0.00529  -0.01096   0.88054
    D3        2.99169  -0.00014  -0.00759  -0.00645  -0.01404   2.97765
    D4        2.93278  -0.00008  -0.00307  -0.00160  -0.00468   2.92810
    D5       -1.21781   0.00015  -0.00137   0.00151   0.00012  -1.21769
    D6        0.88237  -0.00005  -0.00328   0.00034  -0.00295   0.87942
    D7        0.86086  -0.00005  -0.00342  -0.00388  -0.00729   0.85358
    D8        2.99345   0.00018  -0.00171  -0.00077  -0.00249   2.99097
    D9       -1.18954  -0.00002  -0.00362  -0.00194  -0.00556  -1.19511
   D10       -1.29794   0.00006   0.01402   0.01762   0.03161  -1.26633
   D11        3.03112   0.00008   0.01349   0.02338   0.03687   3.06799
   D12        0.87248   0.00019   0.00812   0.01680   0.02493   0.89741
   D13        0.78498   0.00021   0.00943   0.01078   0.02020   0.80518
   D14       -1.16915   0.00022   0.00890   0.01654   0.02546  -1.14369
   D15        2.95540   0.00034   0.00352   0.00996   0.01351   2.96891
   D16        2.88381  -0.00007   0.01086   0.01438   0.02522   2.90903
   D17        0.92968  -0.00006   0.01033   0.02014   0.03048   0.96016
   D18       -1.22896   0.00006   0.00496   0.01356   0.01854  -1.21042
   D19        2.65597  -0.00005  -0.00056   0.00266   0.00210   2.65806
   D20       -1.54508   0.00002   0.00178   0.00909   0.01087  -1.53422
   D21        0.58038  -0.00004  -0.00040   0.00437   0.00396   0.58434
   D22        1.31394  -0.00165   0.06572   0.04771   0.11309   1.42703
   D23       -1.65448   0.00082  -0.01100   0.00614  -0.00452  -1.65900
   D24       -2.80647  -0.00096   0.05999   0.03892   0.09855  -2.70792
   D25        0.50829   0.00152  -0.01673  -0.00265  -0.01906   0.48923
   D26       -0.83649  -0.00112   0.06174   0.03888   0.10029  -0.73620
   D27        2.47827   0.00135  -0.01498  -0.00269  -0.01732   2.46096
   D28       -0.86242   0.00112  -0.01011  -0.01227  -0.02240  -0.88482
   D29       -2.95689   0.00105  -0.01224  -0.01337  -0.02562  -2.98251
   D30        1.20007   0.00069  -0.01361  -0.01915  -0.03274   1.16733
   D31       -3.06704  -0.00124  -0.00450   0.00402  -0.00053  -3.06757
   D32        1.12167  -0.00131  -0.00664   0.00292  -0.00375   1.11793
   D33       -1.00455  -0.00168  -0.00800  -0.00285  -0.01086  -1.01542
   D34        1.21040   0.00047   0.00090  -0.01132  -0.01040   1.20001
   D35       -0.88406   0.00041  -0.00123  -0.01242  -0.01362  -0.89768
   D36       -3.01029   0.00004  -0.00260  -0.01819  -0.02073  -3.03102
   D37       -1.32902  -0.00064   0.01730  -0.15694  -0.13987  -1.46889
   D38        0.75533   0.00591   0.03251  -0.19272  -0.16015   0.59518
   D39        2.84424   0.00065   0.01477  -0.14730  -0.13237   2.71187
   D40       -1.24458   0.00026  -0.00370   0.01289   0.00918  -1.23539
   D41        2.94429   0.00022  -0.00311   0.01007   0.00696   2.95125
   D42        0.85448   0.00027  -0.00340   0.01136   0.00795   0.86243
   D43        0.87436  -0.00002  -0.00244   0.01437   0.01193   0.88629
   D44       -1.21995  -0.00006  -0.00185   0.01155   0.00970  -1.21025
   D45        2.97343  -0.00001  -0.00215   0.01285   0.01069   2.98412
   D46        2.96529  -0.00061  -0.00391   0.03004   0.02613   2.99142
   D47        0.87097  -0.00065  -0.00332   0.02722   0.02390   0.89488
   D48       -1.21884  -0.00060  -0.00362   0.02851   0.02490  -1.19394
   D49       -0.97126  -0.01397  -0.07440   0.25561   0.18122  -0.79004
   D50        2.39566   0.00465   0.04372   0.08484   0.12577   2.52143
   D51       -1.67425  -0.00902   0.01392   0.04296   0.05072  -1.62354
   D52        0.37305  -0.00197   0.04311   0.09545   0.14751   0.52057
   D53        3.10776   0.00087   0.02543   0.01828   0.04561  -3.12982
   D54       -0.07114  -0.00058  -0.01014  -0.01353  -0.02517  -0.09631
   D55        0.77723   0.00052   0.04555   0.04515   0.09220   0.86943
   D56       -2.40166  -0.00092   0.00998   0.01334   0.02142  -2.38025
   D57       -1.46089  -0.00057  -0.05503  -0.22932  -0.28385  -1.74475
   D58        1.71491   0.00098  -0.01656  -0.19178  -0.20907   1.50584
   D59        2.84703  -0.00542  -0.05441  -0.11118  -0.16400   2.68303
   D60       -0.26035  -0.00387  -0.01594  -0.07364  -0.08922  -0.34957
   D61        0.71802   0.00296  -0.03241  -0.09162  -0.12427   0.59375
   D62       -2.38936   0.00452   0.00606  -0.05407  -0.04949  -2.43885
         Item               Value     Threshold  Converged?
 Maximum Force            0.036631     0.000450     NO 
 RMS     Force            0.005872     0.000300     NO 
 Maximum Displacement     0.928385     0.001800     NO 
 RMS     Displacement     0.283319     0.001200     NO 
 Predicted change in Energy=-5.832194D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 00:02:01 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.131282   -0.675935    1.046206
      2          6           0       -3.439967   -0.862064   -0.443888
      3          7           0       -1.668976   -0.722696    1.272444
      4          1           0       -3.619226   -1.476939    1.586071
      5          1           0       -3.523883    0.272437    1.381598
      6          1           0       -1.380495   -1.684338    1.158440
      7          1           0       -1.499697   -0.527672    2.248291
      8          8           0       -3.077315    0.257592   -1.104522
      9          8           0       -2.741504   -2.005351   -0.876734
     10          1           0       -4.514844   -0.991974   -0.567489
     11          1           0       -3.183883   -2.422393   -1.612511
     12          6           0        2.722802   -0.849743    0.896229
     13          6           0        3.622691    0.130526    0.113555
     14          7           0        4.769901   -0.615629   -0.453145
     15          1           0        3.995665    0.914216    0.753670
     16          1           0        3.049514    0.543188   -0.707908
     17          1           0        5.427080   -0.911497    0.261401
     18          1           0        5.272651   -0.035437   -1.113939
     19          1           0        4.443608   -1.447145   -0.938456
     20          8           0        2.416867   -1.950444    0.131133
     21          1           0        1.664624   -1.766010   -0.436032
     22          8           0        1.673683   -0.096871    1.282879
     23          1           0        3.240416   -1.192162    1.791731
     24          8           0       -0.848484    2.042981    1.368306
     25          1           0       -0.396706    2.836754    1.082731
     26          1           0       -0.783439    2.003471    2.321747
     27          8           0       -0.186236   -1.122075   -1.122892
     28          1           0        0.026794   -0.841200   -2.013545
     29          1           0       -1.001970   -1.651075   -1.165339
     30         29           0       -0.452950    0.475123    0.140910
     31         17           0        0.675678    1.871393   -1.207312
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.533072   0.000000
     3  N    1.480443   2.470148   0.000000
     4  H    1.082198   2.128600   2.114408   0.000000
     5  H    1.079830   2.150939   2.107815   1.763864   0.000000
     6  H    2.023544   2.735875   1.010432   2.288624   2.910821
     7  H    2.032009   3.335310   1.009439   2.414963   2.342789
     8  O    2.345211   1.349661   2.931613   3.246776   2.525952
     9  O    2.370016   1.407946   2.722956   2.667401   3.301591
    10  H    2.148985   1.089731   3.399534   2.382256   2.525803
    11  H    3.181455   1.966185   3.675170   3.363678   4.042573
    12  C    5.858584   6.306804   4.409693   6.410193   6.365213
    13  C    6.865594   7.153818   5.483863   7.562911   7.259586
    14  N    8.042411   8.213570   6.666952   8.676273   8.540596
    15  H    7.308046   7.738084   5.919186   8.024779   7.572963
    16  H    6.539528   6.645134   5.271471   7.335895   6.902817
    17  H    8.597498   8.895189   7.170206   9.160247   9.098146
    18  H    8.700722   8.777357   7.372471   9.403907   9.148852
    19  H    7.868457   7.920712   6.540382   8.448871   8.474699
    20  O    5.765735   5.984791   4.416341   6.226996   6.465089
    21  H    5.136731   5.184016   3.888481   5.664939   5.863416
    22  O    4.845515   5.451299   3.400754   5.478266   5.211604
    23  H    6.435902   7.052267   4.959051   6.868631   6.933181
    24  O    3.564747   4.294080   2.886411   4.484894   3.208233
    25  H    4.451766   5.027252   3.784752   5.407951   4.055154
    26  H    3.783991   4.787188   3.052409   4.549303   3.374965
    27  O    3.684742   3.333979   2.845287   4.387463   4.399662
    28  H    4.400322   3.805613   3.699649   5.162835   5.037310
    29  H    3.221149   2.662115   2.692502   3.801396   4.067780
    30  Cu   3.052533   3.324505   2.047892   3.990532   3.318285
    31  Cl   5.104916   4.999314   4.286711   6.120500   5.186080
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.593694   0.000000
     8  O    3.430931   3.787726   0.000000
     9  O    2.469277   3.673064   2.299037   0.000000
    10  H    3.644495   4.151543   1.978967   2.065745   0.000000
    11  H    3.387492   4.618684   2.729786   0.954458   2.215767
    12  C    4.195515   4.445368   6.234625   5.859817   7.385541
    13  C    5.423780   5.588308   6.811017   6.785692   8.242773
    14  N    6.447225   6.827397   7.922475   7.650618   9.293072
    15  H    5.984932   5.874686   7.342417   7.521405   8.820872
    16  H    5.298123   5.530025   6.146292   6.329253   7.719842
    17  H    6.909778   7.216321   8.692368   8.319713   9.976742
    18  H    7.221283   7.577043   8.355112   8.256119   9.849296
    19  H    6.194628   6.806149   7.713495   7.207027   8.977676
    20  O    3.942858   4.673983   6.048827   5.256197   7.032451
    21  H    3.438279   4.330358   5.198830   4.434575   6.229144
    22  O    3.444348   3.344839   5.328913   5.272580   6.520961
    23  H    4.690001   4.808187   7.099563   6.600405   8.108641
    24  O    3.770939   2.794049   3.777589   5.001272   5.138137
    25  H    4.627509   3.727530   4.315300   5.725693   5.860158
    26  H    3.912760   2.631559   4.477642   5.489531   5.589612
    27  O    2.635691   3.666520   3.203461   2.714805   4.366034
    28  H    3.571111   4.537810   3.416016   3.211084   4.768678
    29  H    2.354641   3.628034   2.820243   1.798550   3.623827
    30  Cu   2.561050   2.557798   2.913025   3.525029   4.376436
    31  Cl   4.740026   4.735922   4.086548   5.178374   5.962362
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.607263   0.000000
    13  C    7.471690   1.543796   0.000000
    14  N    8.238398   2.462972   1.481211   0.000000
    15  H    8.263031   2.179921   1.078437   2.096728   0.000000
    16  H    6.961912   2.149478   1.083340   2.089854   1.780190
    17  H    8.941087   2.778478   2.088896   1.014889   2.371604
    18  H    8.801085   3.347476   2.063166   1.012930   2.453671
    19  H    7.719073   2.585369   2.066319   1.016569   2.939382
    20  O    5.884848   1.374959   2.405152   2.767649   3.329630
    21  H    5.032192   1.932409   2.780813   3.311558   3.746032
    22  O    6.114514   1.347948   2.284221   3.587402   2.587269
    23  H    7.373869   1.089541   2.170694   2.776902   2.466739
    24  O    5.854821   4.620042   5.022279   6.477046   5.011752
    25  H    6.533859   4.832843   4.941511   6.400913   4.805971
    26  H    6.389741   4.739900   5.272382   6.737899   5.146374
    27  O    3.304004   3.551550   4.195919   5.026762   5.015601
    28  H    3.601312   3.966776   4.289438   4.998278   5.146931
    29  H    2.357041   4.331987   5.118316   5.907102   5.936300
    30  Cu   4.350642   3.522949   4.090274   5.368501   4.512034
    31  Cl   5.787659   4.002521   3.668814   4.849402   3.972902
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.951015   0.000000
    18  H    2.332811   1.637952   0.000000
    19  H    2.440917   1.641277   1.646519   0.000000
    20  O    2.706000   3.187124   3.656905   2.346276   0.000000
    21  H    2.706332   3.920801   4.058608   2.841982   0.959981
    22  O    2.503163   3.974295   4.324475   3.798691   2.305336
    23  H    3.048948   2.683688   3.729733   2.994429   2.002700
    24  O    4.664165   7.024021   6.924569   6.745989   5.304768
    25  H    4.510351   6.974271   6.724318   6.772417   5.633738
    26  H    5.099290   7.163281   7.255157   7.060998   5.538429
    27  O    3.662703   5.785319   5.565995   4.644905   3.005814
    28  H    3.571842   5.860325   5.383081   4.585982   3.397428
    29  H    4.630179   6.626857   6.479490   5.454116   3.668638
    30  Cu   3.604494   6.042514   5.883691   5.369956   3.757569
    31  Cl   2.765615   5.698896   4.977638   5.028148   4.407904
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.395989   0.000000
    23  H    2.788432   1.978193   0.000000
    24  O    4.907113   3.308714   5.231113   0.000000
    25  H    5.266987   3.596210   5.473893   0.956939   0.000000
    26  H    5.273266   3.395310   5.165694   0.956473   1.542428
    27  O    2.076561   3.209061   4.499098   4.081938   4.536673
    28  H    2.454853   3.759345   4.993062   4.530069   4.826347
    29  H    2.766915   3.945686   5.191599   4.482071   5.055766
    30  Cu   3.136822   2.480692   4.375614   2.030056   2.543126
    31  Cl   3.847542   3.327330   4.995749   2.997719   2.706700
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.689480   0.000000
    28  H    5.248179   0.957881   0.000000
    29  H    5.056009   0.973172   1.560034   0.000000
    30  Cu   2.683490   2.054112   2.569930   2.555079   0.000000
    31  Cl   3.821089   3.116227   2.903312   3.901800   2.245233
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.03D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.159161   -0.485666    1.104441
      2          6           0       -3.488978   -0.738211   -0.371280
      3          7           0       -1.695993   -0.557591    1.318161
      4          1           0       -3.660469   -1.246268    1.688673
      5          1           0       -3.524671    0.487785    1.395694
      6          1           0       -1.432410   -1.530633    1.249709
      7          1           0       -1.511075   -0.318365    2.281251
      8          8           0       -3.106478    0.337645   -1.090871
      9          8           0       -2.823574   -1.918781   -0.753121
     10          1           0       -4.568027   -0.847236   -0.477488
     11          1           0       -3.284234   -2.360866   -1.462589
     12          6           0        2.686874   -0.812954    0.905060
     13          6           0        3.601642    0.104214    0.065234
     14          7           0        4.723842   -0.697740   -0.474694
     15          1           0        4.000816    0.909331    0.661450
     16          1           0        3.029562    0.489528   -0.770160
     17          1           0        5.381553   -0.973881    0.247221
     18          1           0        5.233196   -0.164016   -1.168759
     19          1           0        4.371897   -1.544044   -0.914373
     20          8           0        2.345564   -1.942505    0.199274
     21          1           0        1.591749   -1.767888   -0.368912
     22          8           0        1.660877   -0.015736    1.263860
     23          1           0        3.205960   -1.123049    1.811422
     24          8           0       -0.807092    2.188058    1.266876
     25          1           0       -0.339266    2.955044    0.937324
     26          1           0       -0.732356    2.194601    2.220403
     27          8           0       -0.250388   -1.113019   -1.068758
     28          1           0       -0.040544   -0.882385   -1.974468
     29          1           0       -1.079239   -1.622932   -1.076465
     30         29           0       -0.463790    0.551467    0.115860
     31         17           0        0.683470    1.850027   -1.311937
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7594392      0.2907695      0.2637064
 Leave Link  202 at Thu Apr  1 00:02:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1681.1071023064 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2363
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       6.56%
 GePol: Cavity surface area                          =    308.985 Ang**2
 GePol: Cavity volume                                =    323.396 Ang**3
 Leave Link  301 at Thu Apr  1 00:02:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.66D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   487   487   487   487 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 00:02:03 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 00:02:04 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999473    0.032056    0.002677   -0.004340 Ang=   3.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7637 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41315756413    
 Leave Link  401 at Thu Apr  1 00:02:08 2021, MaxMem=  4294967296 cpu:        65.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16751307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2362.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   2362   2294.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2362.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.92D-07 for   1358   1320.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for   1521.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.62D-15 for   1643     47.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2243.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.33D-16 for   2351    209.
 E= -2823.48172153418    
 DIIS: error= 6.54D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.48172153418     IErMin= 1 ErrMin= 6.54D-03
 ErrMax= 6.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-01 BMatP= 4.17D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.54D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.60D-03 MaxDP=1.62D-01              OVMax= 6.81D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.52D-03    CP:  9.52D-01
 E= -2823.63061289931     Delta-E=       -0.148891365122 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.63061289931     IErMin= 2 ErrMin= 1.66D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 4.17D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
 Coeff-Com: -0.931D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.915D-01 0.109D+01
 Gap=     0.226 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.77D-04 MaxDP=2.55D-02 DE=-1.49D-01 OVMax= 2.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.23D-04    CP:  9.44D-01  1.06D+00
 E= -2823.63564060802     Delta-E=       -0.005027708718 Rises=F Damp=F
 DIIS: error= 2.61D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.63564060802     IErMin= 2 ErrMin= 1.66D-03
 ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.70D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
 Coeff-Com: -0.745D-01 0.556D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.725D-01 0.541D+00 0.531D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.11D-02 DE=-5.03D-03 OVMax= 1.06D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  9.45D-01  1.07D+00  8.16D-01
 E= -2823.63758512290     Delta-E=       -0.001944514870 Rises=F Damp=F
 DIIS: error= 1.08D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.63758512290     IErMin= 4 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.35D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com: -0.157D-01 0.669D-01 0.216D+00 0.733D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.155D-01 0.662D-01 0.214D+00 0.735D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=4.76D-05 MaxDP=3.70D-03 DE=-1.94D-03 OVMax= 5.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.37D-05    CP:  9.45D-01  1.07D+00  8.14D-01  1.17D+00
 E= -2823.63788247979     Delta-E=       -0.000297356893 Rises=F Damp=F
 DIIS: error= 7.51D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.63788247979     IErMin= 5 ErrMin= 7.51D-04
 ErrMax= 7.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 1.19D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03
 Coeff-Com:  0.457D-02-0.643D-01 0.280D-01 0.452D+00 0.580D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.453D-02-0.638D-01 0.278D-01 0.448D+00 0.583D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=1.39D-03 DE=-2.97D-04 OVMax= 4.27D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  9.46D-01  1.07D+00  8.47D-01  1.25D+00  1.05D+00
 E= -2823.63807090683     Delta-E=       -0.000188427041 Rises=F Damp=F
 DIIS: error= 6.96D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.63807090683     IErMin= 6 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.17D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com:  0.438D-02-0.225D-01-0.604D-01-0.190D+00-0.872D-02 0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.435D-02-0.223D-01-0.600D-01-0.189D+00-0.866D-02 0.128D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=2.07D-03 DE=-1.88D-04 OVMax= 7.85D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  9.46D-01  1.07D+00  8.62D-01  1.34D+00  1.28D+00
                    CP:  2.04D+00
 E= -2823.63828011756     Delta-E=       -0.000209210730 Rises=F Damp=F
 DIIS: error= 5.83D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.63828011756     IErMin= 7 ErrMin= 5.83D-04
 ErrMax= 5.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 1.04D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03
 Coeff-Com: -0.143D-02 0.301D-01-0.298D-01-0.303D+00-0.305D+00 0.339D+00
 Coeff-Com:  0.127D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.142D-02 0.299D-01-0.296D-01-0.301D+00-0.304D+00 0.337D+00
 Coeff:      0.127D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.54D-05 MaxDP=2.49D-03 DE=-2.09D-04 OVMax= 1.00D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.46D-01  1.07D+00  8.65D-01  1.41D+00  1.59D+00
                    CP:  3.00D+00  1.88D+00
 E= -2823.63846271329     Delta-E=       -0.000182595727 Rises=F Damp=F
 DIIS: error= 4.57D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.63846271329     IErMin= 8 ErrMin= 4.57D-04
 ErrMax= 4.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 6.24D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03
 Coeff-Com: -0.210D-02 0.181D-01 0.181D-01 0.953D-03-0.761D-01-0.443D+00
 Coeff-Com:  0.323D+00 0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.209D-02 0.180D-01 0.180D-01 0.949D-03-0.757D-01-0.441D+00
 Coeff:      0.322D+00 0.116D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=1.99D-03 DE=-1.83D-04 OVMax= 8.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  9.45D-01  1.07D+00  8.63D-01  1.43D+00  1.78D+00
                    CP:  3.00D+00  2.70D+00  2.14D+00
 E= -2823.63857294019     Delta-E=       -0.000110226909 Rises=F Damp=F
 DIIS: error= 3.65D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.63857294019     IErMin= 9 ErrMin= 3.65D-04
 ErrMax= 3.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 3.48D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03
 Coeff-Com:  0.109D-02-0.215D-01 0.158D-01 0.192D+00 0.196D+00-0.131D+00
 Coeff-Com: -0.906D+00-0.179D+00 0.183D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.109D-02-0.214D-01 0.158D-01 0.192D+00 0.195D+00-0.131D+00
 Coeff:     -0.903D+00-0.178D+00 0.183D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.63D-05 MaxDP=2.51D-03 DE=-1.10D-04 OVMax= 1.13D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.98D-05    CP:  9.45D-01  1.07D+00  8.70D-01  1.44D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2823.63868349817     Delta-E=       -0.000110557973 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.63868349817     IErMin=10 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 2.17D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com:  0.220D-02-0.243D-01-0.714D-02 0.732D-01 0.152D+00 0.290D+00
 Coeff-Com: -0.625D+00-0.963D+00 0.703D+00 0.140D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.219D-02-0.242D-01-0.712D-02 0.730D-01 0.152D+00 0.290D+00
 Coeff:     -0.624D+00-0.960D+00 0.701D+00 0.140D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.73D-05 MaxDP=2.42D-03 DE=-1.11D-04 OVMax= 1.17D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  9.45D-01  1.07D+00  8.76D-01  1.47D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2823.63875426426     Delta-E=       -0.000070766097 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.63875426426     IErMin=11 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.18D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.324D-03 0.870D-02-0.807D-02-0.892D-01-0.786D-01 0.845D-01
 Coeff-Com:  0.396D+00 0.122D-01-0.897D+00 0.161D+00 0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.324D-03 0.869D-02-0.806D-02-0.891D-01-0.785D-01 0.844D-01
 Coeff:      0.396D+00 0.122D-01-0.896D+00 0.161D+00 0.141D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=1.40D-03 DE=-7.08D-05 OVMax= 7.91D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.45D-01  1.07D+00  8.80D-01  1.50D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00
 E= -2823.63877744766     Delta-E=       -0.000023183400 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.63877744766     IErMin=12 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-03 0.707D-02-0.176D-02-0.372D-01-0.499D-01-0.291D-01
 Coeff-Com:  0.226D+00 0.171D+00-0.373D+00-0.210D+00 0.406D+00 0.891D+00
 Coeff:     -0.490D-03 0.707D-02-0.176D-02-0.372D-01-0.499D-01-0.291D-01
 Coeff:      0.226D+00 0.171D+00-0.373D+00-0.210D+00 0.406D+00 0.891D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=6.60D-06 MaxDP=4.16D-04 DE=-2.32D-05 OVMax= 2.31D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.45D-01  1.07D+00  8.81D-01  1.51D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.36D+00
 E= -2823.63878120018     Delta-E=       -0.000003752514 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.63878120018     IErMin=13 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-04-0.157D-02 0.174D-02 0.204D-01 0.215D-01-0.322D-01
 Coeff-Com: -0.891D-01 0.102D-01 0.241D+00-0.863D-01-0.400D+00 0.160D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.201D-04-0.157D-02 0.174D-02 0.204D-01 0.215D-01-0.322D-01
 Coeff:     -0.891D-01 0.102D-01 0.241D+00-0.863D-01-0.400D+00 0.160D+00
 Coeff:      0.115D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=4.87D-06 MaxDP=3.41D-04 DE=-3.75D-06 OVMax= 1.79D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.45D-01  1.07D+00  8.82D-01  1.51D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.60D+00  2.11D+00
 E= -2823.63878397370     Delta-E=       -0.000002773519 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.63878397370     IErMin=14 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 8.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.342D-02 0.311D-03 0.113D-01 0.239D-01 0.273D-01
 Coeff-Com: -0.981D-01-0.102D+00 0.140D+00 0.140D+00-0.115D+00-0.506D+00
 Coeff-Com: -0.328D+00 0.181D+01
 Coeff:      0.264D-03-0.342D-02 0.311D-03 0.113D-01 0.239D-01 0.273D-01
 Coeff:     -0.981D-01-0.102D+00 0.140D+00 0.140D+00-0.115D+00-0.506D+00
 Coeff:     -0.328D+00 0.181D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=6.42D-06 MaxDP=4.81D-04 DE=-2.77D-06 OVMax= 2.24D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.45D-01  1.07D+00  8.82D-01  1.51D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.85D+00  3.00D+00  2.88D+00
 E= -2823.63878735849     Delta-E=       -0.000003384789 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.63878735849     IErMin=15 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 6.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-05 0.155D-02-0.198D-02-0.201D-01-0.288D-01 0.458D-01
 Coeff-Com:  0.860D-01-0.798D-02-0.260D+00 0.917D-01 0.446D+00-0.207D+00
 Coeff-Com: -0.139D+01 0.166D+00 0.208D+01
 Coeff:      0.219D-05 0.155D-02-0.198D-02-0.201D-01-0.288D-01 0.458D-01
 Coeff:      0.860D-01-0.798D-02-0.260D+00 0.917D-01 0.446D+00-0.207D+00
 Coeff:     -0.139D+01 0.166D+00 0.208D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=8.88D-04 DE=-3.38D-06 OVMax= 3.82D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.03D-06    CP:  9.45D-01  1.07D+00  8.82D-01  1.52D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.63879191359     Delta-E=       -0.000004555108 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.63879191359     IErMin=16 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 4.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03 0.287D-02-0.937D-03-0.163D-01-0.303D-01 0.540D-02
 Coeff-Com:  0.105D+00 0.644D-01-0.216D+00-0.514D-01 0.300D+00 0.187D+00
 Coeff-Com: -0.524D+00-0.110D+01 0.106D+01 0.121D+01
 Coeff:     -0.161D-03 0.287D-02-0.937D-03-0.163D-01-0.303D-01 0.540D-02
 Coeff:      0.105D+00 0.644D-01-0.216D+00-0.514D-01 0.300D+00 0.187D+00
 Coeff:     -0.524D+00-0.110D+01 0.106D+01 0.121D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=8.16D-04 DE=-4.56D-06 OVMax= 3.30D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  9.45D-01  1.07D+00  8.83D-01  1.52D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2823.63879444324     Delta-E=       -0.000002529649 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.63879444324     IErMin=17 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04-0.153D-03 0.678D-03 0.309D-02 0.591D-02-0.152D-01
 Coeff-Com: -0.103D-01 0.103D-01 0.550D-01-0.391D-01-0.977D-01 0.762D-01
 Coeff-Com:  0.394D+00-0.167D+00-0.661D+00 0.226D+00 0.122D+01
 Coeff:     -0.123D-04-0.153D-03 0.678D-03 0.309D-02 0.591D-02-0.152D-01
 Coeff:     -0.103D-01 0.103D-01 0.550D-01-0.391D-01-0.977D-01 0.762D-01
 Coeff:      0.394D+00-0.167D+00-0.661D+00 0.226D+00 0.122D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=5.21D-06 MaxDP=4.53D-04 DE=-2.53D-06 OVMax= 1.64D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.77D-07    CP:  9.45D-01  1.07D+00  8.84D-01  1.52D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.53D+00
 E= -2823.63879524119     Delta-E=       -0.000000797944 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.63879524119     IErMin=17 ErrMin= 1.15D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 1.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04-0.751D-03 0.205D-03 0.445D-02 0.641D-02-0.104D-03
 Coeff-Com: -0.292D-01-0.157D-01 0.582D-01 0.138D-01-0.852D-01-0.429D-01
 Coeff-Com:  0.171D+00 0.336D+00-0.380D+00-0.358D+00 0.366D-01 0.128D+01
 Coeff:      0.423D-04-0.751D-03 0.205D-03 0.445D-02 0.641D-02-0.104D-03
 Coeff:     -0.292D-01-0.157D-01 0.582D-01 0.138D-01-0.852D-01-0.429D-01
 Coeff:      0.171D+00 0.336D+00-0.380D+00-0.358D+00 0.366D-01 0.128D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=2.30D-04 DE=-7.98D-07 OVMax= 8.41D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.35D-07    CP:  9.45D-01  1.07D+00  8.84D-01  1.52D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  1.99D+00
 E= -2823.63879556228     Delta-E=       -0.000000321091 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.63879556228     IErMin=19 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 6.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-06 0.120D-03-0.325D-03-0.160D-02-0.331D-02 0.789D-02
 Coeff-Com:  0.471D-02-0.455D-02-0.262D-01 0.207D-01 0.409D-01-0.429D-01
 Coeff-Com: -0.180D+00 0.123D+00 0.294D+00-0.163D+00-0.609D+00 0.164D+00
 Coeff-Com:  0.138D+01
 Coeff:      0.451D-06 0.120D-03-0.325D-03-0.160D-02-0.331D-02 0.789D-02
 Coeff:      0.471D-02-0.455D-02-0.262D-01 0.207D-01 0.409D-01-0.429D-01
 Coeff:     -0.180D+00 0.123D+00 0.294D+00-0.163D+00-0.609D+00 0.164D+00
 Coeff:      0.138D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.00D-04 DE=-3.21D-07 OVMax= 7.29D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.10D-07    CP:  9.45D-01  1.07D+00  8.84D-01  1.52D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.96D+00  2.97D+00  2.81D+00
 E= -2823.63879582170     Delta-E=       -0.000000259419 Rises=F Damp=F
 DIIS: error= 9.02D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879582170     IErMin=20 ErrMin= 9.02D-06
 ErrMax= 9.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 4.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.447D-04 0.886D-03-0.361D-03-0.603D-02-0.717D-02 0.190D-02
 Coeff-Com:  0.365D-01 0.143D-01-0.756D-01-0.623D-02 0.113D+00 0.184D-01
 Coeff-Com: -0.282D+00-0.325D+00 0.606D+00 0.320D+00-0.327D+00-0.150D+01
 Coeff-Com:  0.562D+00 0.186D+01
 Coeff:     -0.447D-04 0.886D-03-0.361D-03-0.603D-02-0.717D-02 0.190D-02
 Coeff:      0.365D-01 0.143D-01-0.756D-01-0.623D-02 0.113D+00 0.184D-01
 Coeff:     -0.282D+00-0.325D+00 0.606D+00 0.320D+00-0.327D+00-0.150D+01
 Coeff:      0.562D+00 0.186D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=3.60D-04 DE=-2.59D-07 OVMax= 1.30D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.63879620714     Delta-E=       -0.000000385446 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879620714     IErMin=20 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 3.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-04 0.166D-03 0.950D-03 0.382D-02-0.941D-02-0.679D-04
 Coeff-Com:  0.364D-02 0.208D-01-0.199D-01-0.289D-01 0.376D-01 0.146D+00
 Coeff-Com: -0.164D+00-0.193D+00 0.175D+00 0.572D+00-0.309D+00-0.139D+01
 Coeff-Com:  0.158D+00 0.200D+01
 Coeff:     -0.779D-04 0.166D-03 0.950D-03 0.382D-02-0.941D-02-0.679D-04
 Coeff:      0.364D-02 0.208D-01-0.199D-01-0.289D-01 0.376D-01 0.146D+00
 Coeff:     -0.164D+00-0.193D+00 0.175D+00 0.572D+00-0.309D+00-0.139D+01
 Coeff:      0.158D+00 0.200D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=4.78D-04 DE=-3.85D-07 OVMax= 1.72D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  1.00D+00
 E= -2823.63879652550     Delta-E=       -0.000000318359 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879652550     IErMin=20 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.448D-03-0.206D-03-0.106D-02-0.147D-02 0.166D-02
 Coeff-Com:  0.465D-02-0.205D-02-0.135D-01 0.108D-01 0.611D-01 0.266D-01
 Coeff-Com: -0.123D+00-0.514D-01 0.110D+00 0.353D+00-0.264D+00-0.508D+00
 Coeff-Com:  0.179D+00 0.122D+01
 Coeff:     -0.239D-04 0.448D-03-0.206D-03-0.106D-02-0.147D-02 0.166D-02
 Coeff:      0.465D-02-0.205D-02-0.135D-01 0.108D-01 0.611D-01 0.266D-01
 Coeff:     -0.123D+00-0.514D-01 0.110D+00 0.353D+00-0.264D+00-0.508D+00
 Coeff:      0.179D+00 0.122D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.89D-04 DE=-3.18D-07 OVMax= 6.76D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.00D+00  1.39D+00
 E= -2823.63879659297     Delta-E=       -0.000000067466 Rises=F Damp=F
 DIIS: error= 2.72D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879659297     IErMin=19 ErrMin= 2.68D-06
 ErrMax= 2.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 7.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03-0.908D-03 0.175D-02-0.104D-02-0.195D-03-0.312D-02
 Coeff-Com:  0.499D-02 0.203D-02-0.119D-01-0.239D-01 0.559D-01 0.273D-01
 Coeff-Com: -0.569D-01-0.140D+00 0.121D+00 0.365D+00-0.101D+00-0.558D+00
 Coeff-Com:  0.167D+00 0.115D+01
 Coeff:      0.199D-03-0.908D-03 0.175D-02-0.104D-02-0.195D-03-0.312D-02
 Coeff:      0.499D-02 0.203D-02-0.119D-01-0.239D-01 0.559D-01 0.273D-01
 Coeff:     -0.569D-01-0.140D+00 0.121D+00 0.365D+00-0.101D+00-0.558D+00
 Coeff:      0.167D+00 0.115D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=7.00D-05 DE=-6.75D-08 OVMax= 2.49D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.53D+00  1.87D+00
 E= -2823.63879661514     Delta-E=       -0.000000022172 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879661514     IErMin=18 ErrMin= 2.68D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 4.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-03-0.209D-03-0.430D-04 0.300D-04 0.495D-03-0.144D-02
 Coeff-Com:  0.183D-02 0.130D-02-0.146D-01-0.300D-01 0.555D-01 0.266D-01
 Coeff-Com: -0.562D-01-0.147D+00 0.105D+00 0.208D+00-0.326D-01-0.536D+00
 Coeff-Com: -0.180D+00 0.160D+01
 Coeff:      0.395D-03-0.209D-03-0.430D-04 0.300D-04 0.495D-03-0.144D-02
 Coeff:      0.183D-02 0.130D-02-0.146D-01-0.300D-01 0.555D-01 0.266D-01
 Coeff:     -0.562D-01-0.147D+00 0.105D+00 0.208D+00-0.326D-01-0.536D+00
 Coeff:     -0.180D+00 0.160D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=5.56D-07 MaxDP=5.43D-05 DE=-2.22D-08 OVMax= 1.94D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.92D-08    CP:  1.00D+00  1.63D+00  2.89D+00  2.43D+00
 E= -2823.63879663371     Delta-E=       -0.000000018571 Rises=F Damp=F
 DIIS: error= 2.70D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879663371     IErMin=17 ErrMin= 2.68D-06
 ErrMax= 2.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02 0.253D-02 0.240D-02-0.266D-02-0.338D-02 0.688D-02
 Coeff-Com:  0.631D-02-0.236D-01-0.566D-01 0.579D-01 0.524D-01 0.257D-01
 Coeff-Com: -0.923D-01-0.173D+00 0.871D-01 0.376D+00-0.255D+00-0.122D+01
 Coeff-Com:  0.231D+00 0.198D+01
 Coeff:     -0.202D-02 0.253D-02 0.240D-02-0.266D-02-0.338D-02 0.688D-02
 Coeff:      0.631D-02-0.236D-01-0.566D-01 0.579D-01 0.524D-01 0.257D-01
 Coeff:     -0.923D-01-0.173D+00 0.871D-01 0.376D+00-0.255D+00-0.122D+01
 Coeff:      0.231D+00 0.198D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=9.16D-07 MaxDP=8.45D-05 DE=-1.86D-08 OVMax= 3.01D-04

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.92D-07    CP:  1.00D+00  1.79D+00  3.00D+00  3.00D+00  2.49D+00
 E= -2823.63879665858     Delta-E=       -0.000000024866 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879665858     IErMin=20 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03-0.113D-02 0.365D-02-0.176D-02-0.646D-02 0.972D-02
 Coeff-Com:  0.331D-01-0.152D-01-0.502D-01 0.251D-02 0.908D-01 0.584D-01
 Coeff-Com: -0.289D+00-0.122D+00 0.429D+00 0.335D+00-0.803D+00-0.128D+01
 Coeff-Com:  0.113D+01 0.147D+01
 Coeff:     -0.136D-03-0.113D-02 0.365D-02-0.176D-02-0.646D-02 0.972D-02
 Coeff:      0.331D-01-0.152D-01-0.502D-01 0.251D-02 0.908D-01 0.584D-01
 Coeff:     -0.289D+00-0.122D+00 0.429D+00 0.335D+00-0.803D+00-0.128D+01
 Coeff:      0.113D+01 0.147D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=9.83D-05 DE=-2.49D-08 OVMax= 3.52D-04

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  1.00D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00
 E= -2823.63879667443     Delta-E=       -0.000000015856 Rises=F Damp=F
 DIIS: error= 7.76D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879667443     IErMin=20 ErrMin= 7.76D-07
 ErrMax= 7.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.335D-03 0.305D-03-0.122D-02 0.604D-03 0.736D-02
 Coeff-Com:  0.571D-02-0.131D-01-0.910D-02 0.122D-02 0.279D-01 0.286D-01
 Coeff-Com: -0.396D-01-0.805D-01 0.113D+00 0.284D+00-0.153D+00-0.493D+00
 Coeff-Com:  0.879D-01 0.123D+01
 Coeff:      0.183D-03-0.335D-03 0.305D-03-0.122D-02 0.604D-03 0.736D-02
 Coeff:      0.571D-02-0.131D-01-0.910D-02 0.122D-02 0.279D-01 0.286D-01
 Coeff:     -0.396D-01-0.805D-01 0.113D+00 0.284D+00-0.153D+00-0.493D+00
 Coeff:      0.879D-01 0.123D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=3.27D-05 DE=-1.59D-08 OVMax= 1.18D-04

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.00D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.35D+00
 E= -2823.63879667618     Delta-E=       -0.000000001747 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879667618     IErMin=20 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.133D-02 0.143D-02-0.433D-02-0.896D-02 0.122D-01
 Coeff-Com:  0.103D-01-0.823D-02-0.301D-01 0.341D-02 0.984D-01 0.947D-02
 Coeff-Com: -0.158D+00-0.273D-01 0.333D+00 0.179D+00-0.449D+00-0.255D+00
 Coeff-Com:  0.429D+00 0.864D+00
 Coeff:     -0.101D-02 0.133D-02 0.143D-02-0.433D-02-0.896D-02 0.122D-01
 Coeff:      0.103D-01-0.823D-02-0.301D-01 0.341D-02 0.984D-01 0.947D-02
 Coeff:     -0.158D+00-0.273D-01 0.333D+00 0.179D+00-0.449D+00-0.255D+00
 Coeff:      0.429D+00 0.864D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=9.41D-08 MaxDP=7.59D-06 DE=-1.75D-09 OVMax= 2.84D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.40D+00  1.34D+00
 E= -2823.63879667628     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879667628     IErMin=20 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 6.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03 0.345D-03 0.269D-04-0.188D-02-0.996D-03 0.426D-02
 Coeff-Com:  0.552D-03-0.580D-02-0.104D-02 0.554D-02 0.471D-02-0.558D-03
 Coeff-Com: -0.189D-01-0.257D-01 0.485D-01 0.581D-01-0.459D-01-0.244D+00
 Coeff-Com:  0.126D+00 0.110D+01
 Coeff:     -0.116D-03 0.345D-03 0.269D-04-0.188D-02-0.996D-03 0.426D-02
 Coeff:      0.552D-03-0.580D-02-0.104D-02 0.554D-02 0.471D-02-0.558D-03
 Coeff:     -0.189D-01-0.257D-01 0.485D-01 0.581D-01-0.459D-01-0.244D+00
 Coeff:      0.126D+00 0.110D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=1.60D-06 DE=-1.01D-10 OVMax= 6.71D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00  1.49D+00  1.49D+00
 E= -2823.63879667622     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.63879667628     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-04 0.387D-03 0.100D-02-0.139D-02-0.176D-02 0.122D-02
 Coeff-Com:  0.580D-02-0.589D-04-0.202D-01-0.200D-02 0.322D-01 0.525D-02
 Coeff-Com: -0.665D-01-0.370D-01 0.914D-01 0.488D-01-0.812D-01-0.180D+00
 Coeff-Com: -0.518D-01 0.126D+01
 Coeff:     -0.641D-04 0.387D-03 0.100D-02-0.139D-02-0.176D-02 0.122D-02
 Coeff:      0.580D-02-0.589D-04-0.202D-01-0.200D-02 0.322D-01 0.525D-02
 Coeff:     -0.665D-01-0.370D-01 0.914D-01 0.488D-01-0.812D-01-0.180D+00
 Coeff:     -0.518D-01 0.126D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=7.12D-07 DE= 5.73D-11 OVMax= 2.61D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.70D-09    CP:  1.00D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00  1.58D+00  1.67D+00  1.39D+00
 E= -2823.63879667634     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63879667634     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 5.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.652D-03 0.315D-03-0.199D-02 0.429D-04 0.414D-02
 Coeff-Com:  0.294D-03-0.912D-02-0.188D-02 0.120D-01 0.566D-02-0.179D-01
 Coeff-Com: -0.228D-01 0.152D-01 0.285D-01 0.459D-01-0.104D+00-0.367D+00
 Coeff-Com:  0.370D+00 0.104D+01
 Coeff:     -0.266D-04 0.652D-03 0.315D-03-0.199D-02 0.429D-04 0.414D-02
 Coeff:      0.294D-03-0.912D-02-0.188D-02 0.120D-01 0.566D-02-0.179D-01
 Coeff:     -0.228D-01 0.152D-01 0.285D-01 0.459D-01-0.104D+00-0.367D+00
 Coeff:      0.370D+00 0.104D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=6.94D-09 MaxDP=5.66D-07 DE=-1.18D-10 OVMax= 2.35D-06

 Error on total polarization charges =  0.00891
 SCF Done:  E(UBHandHLYP) =  -2823.63879668     A.U. after   31 cycles
            NFock= 31  Conv=0.69D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7639 S= 0.9191
 <L.S>= 0.000000000000E+00
 KE= 2.819701665138D+03 PE=-1.003932135593D+04 EE= 2.714873791811D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7639,   after     0.7986
 Leave Link  502 at Thu Apr  1 00:10:05 2021, MaxMem=  4294967296 cpu:      7490.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.50110178D+02


 **** Warning!!: The largest beta MO coefficient is  0.52233936D+02

 Leave Link  801 at Thu Apr  1 00:10:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 00:10:06 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 00:10:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 00:16:53 2021, MaxMem=  4294967296 cpu:      6429.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.71D+01 1.77D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.49D+00 4.10D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.04D-01 7.64D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.94D-03 6.51D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.20D-05 4.94D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.01D-07 3.96D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.67D-09 4.68D-06.
     46 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.63D-11 3.72D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 2.74D-13 3.92D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.06D-15 3.28D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.03D-14 7.17D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.57D-15 2.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   709 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      146.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 00:50:19 2021, MaxMem=  4294967296 cpu:     32017.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Apr  1 00:50:41 2021, MaxMem=  4294967296 cpu:       316.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 00:50:41 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 00:55:53 2021, MaxMem=  4294967296 cpu:      4915.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.12485842D+00-2.64027602D+00 1.91625093D+00
 Polarizability= 1.54078802D+02 4.52249921D+00 1.44210625D+02
                -8.25089925D+00-5.64147227D+00 1.41880125D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000279366    0.000679244   -0.001229765
      2        6          -0.000154668   -0.001067129    0.000039502
      3        7          -0.001022467   -0.000477141   -0.001467141
      4        1           0.000206818    0.000194644    0.000533690
      5        1           0.000548322    0.000607903   -0.000002104
      6        1           0.002269807    0.000206211    0.000016263
      7        1          -0.000223874    0.000597696    0.000997678
      8        8           0.000200785   -0.000061937    0.000064670
      9        8           0.000086190    0.000113676    0.000170545
     10        1          -0.000272505   -0.000574571    0.000259673
     11        1          -0.000075510    0.000404375    0.000125129
     12        6           0.002508984    0.006843117   -0.001696647
     13        6          -0.001192319   -0.000484014    0.000256510
     14        7          -0.001228793   -0.000565315    0.000981746
     15        1           0.000155381    0.000484296   -0.000304422
     16        1           0.003290839    0.001125162    0.001005235
     17        1           0.000578692    0.000342310   -0.000518361
     18        1           0.001554365   -0.000813054   -0.000882102
     19        1           0.000392628   -0.000041483   -0.000430118
     20        8          -0.001574510   -0.005322218   -0.002342509
     21        1          -0.001071578   -0.001847010    0.000105443
     22        8          -0.004069558    0.000674889    0.002254202
     23        1           0.000378243   -0.000693750    0.001217982
     24        8           0.000599977   -0.001148490    0.000276183
     25        1          -0.000225997    0.000253163   -0.000136597
     26        1          -0.000358255    0.000250997   -0.000426683
     27        8           0.000946305    0.003532921    0.002262571
     28        1          -0.000943306   -0.000315006   -0.000164872
     29        1           0.000772899    0.000197621   -0.002681553
     30       29          -0.002390985   -0.001544134    0.002681107
     31       17           0.000034722   -0.001552975   -0.000965256
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006843117 RMS     0.001492728
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 00:55:53 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006973326 RMS     0.001528791
 Search for a local minimum.
 Step number   8 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15288D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.05021  -0.00055  -0.00031   0.00071   0.00149
     Eigenvalues ---    0.00197   0.00305   0.00321   0.00352   0.00577
     Eigenvalues ---    0.00701   0.00948   0.01053   0.01147   0.01395
     Eigenvalues ---    0.01631   0.02345   0.02969   0.03207   0.03654
     Eigenvalues ---    0.03864   0.03965   0.04135   0.04188   0.04424
     Eigenvalues ---    0.04542   0.04648   0.05079   0.05182   0.05281
     Eigenvalues ---    0.05531   0.05677   0.05934   0.06465   0.07011
     Eigenvalues ---    0.07589   0.07649   0.08094   0.08323   0.09093
     Eigenvalues ---    0.09321   0.10020   0.10217   0.11034   0.11145
     Eigenvalues ---    0.11905   0.12232   0.12427   0.13430   0.13804
     Eigenvalues ---    0.13980   0.14496   0.16752   0.16834   0.16936
     Eigenvalues ---    0.19468   0.21275   0.22222   0.22309   0.24072
     Eigenvalues ---    0.31130   0.31462   0.31681   0.32491   0.33408
     Eigenvalues ---    0.34476   0.34728   0.35203   0.36452   0.36508
     Eigenvalues ---    0.37259   0.37541   0.40703   0.44278   0.45154
     Eigenvalues ---    0.45864   0.46640   0.46668   0.46950   0.47174
     Eigenvalues ---    0.47927   0.55650   0.56025   0.56329   0.56527
     Eigenvalues ---    0.56987   0.68605
 Eigenvalue     1 is  -5.02D-02 should be greater than     0.000000 Eigenvector:
                          D49       D52       A39       A45       D50
   1                    0.66242   0.31582   0.28951   0.26316   0.22795
                          D37       A21       A47       D31       A26
   1                    0.17358  -0.15274  -0.13881   0.13301   0.13286
 Eigenvalue     2 is  -5.49D-04 should be greater than     0.000000 Eigenvector:
                          D50       D52       D51       D49       D62
   1                   -0.40085  -0.35720  -0.31247   0.28569   0.22536
                          A44       R23       D60       A39       A56
   1                    0.22433   0.17339   0.16911   0.15323  -0.14720
 Eigenvalue     3 is  -3.09D-04 should be greater than     0.000000 Eigenvector:
                          R23       D52       D51       D50       D49
   1                   -0.47725  -0.32369  -0.28484  -0.27006   0.24319
                          A44       A39       D15       D12       D14
   1                   -0.20970   0.15282   0.14158   0.14058   0.13143
 RFO step:  Lambda=-5.02222942D-02 EMin=-5.02093866D-02
 I=     1 Eig=   -5.02D-02 Dot1= -4.67D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -5.49D-04 Dot1= -4.86D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -3.09D-04 Dot1=  2.93D-04
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.25D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.96D-03.
 Quintic linear search produced a step of -0.35543.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.16783539 RMS(Int)=  0.04141988
 Iteration  2 RMS(Cart)=  0.16755488 RMS(Int)=  0.02741201
 Iteration  3 RMS(Cart)=  0.19771302 RMS(Int)=  0.01370651
 Iteration  4 RMS(Cart)=  0.04038570 RMS(Int)=  0.00103555
 Iteration  5 RMS(Cart)=  0.00103927 RMS(Int)=  0.00096849
 Iteration  6 RMS(Cart)=  0.00000031 RMS(Int)=  0.00096849
 ITry= 1 IFail=0 DXMaxC= 2.18D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89709  -0.00046  -0.00013  -0.00292  -0.00305   2.89403
    R2        2.79763  -0.00078   0.00033  -0.00017   0.00016   2.79779
    R3        2.04506   0.00004  -0.00015   0.00008  -0.00007   2.04499
    R4        2.04058   0.00033   0.00039   0.00031   0.00070   2.04128
    R5        2.55049  -0.00002   0.00080  -0.00293  -0.00213   2.54836
    R6        2.66063  -0.00055  -0.00049   0.00236   0.00187   2.66250
    R7        2.05929   0.00031  -0.00005   0.00247   0.00242   2.06171
    R8        1.90944   0.00047   0.00079   0.00148   0.00228   1.91172
    R9        1.90756   0.00104   0.00056  -0.00170  -0.00114   1.90642
   R10        3.86995  -0.00173   0.00198   0.01852   0.02050   3.89046
   R11        1.80366  -0.00023   0.00010  -0.00010  -0.00001   1.80366
   R12        2.91735   0.00209  -0.00174  -0.01331  -0.01506   2.90230
   R13        2.59830   0.00697   0.00350   0.00741   0.01091   2.60921
   R14        2.54725   0.00418   0.01997  -0.00156   0.01841   2.56566
   R15        2.05893   0.00139  -0.00206   0.00427   0.00221   2.06115
   R16        2.79908   0.00188   0.00185   0.00923   0.01108   2.81016
   R17        2.03795   0.00022   0.00026   0.00257   0.00283   2.04078
   R18        2.04722  -0.00207  -0.00153  -0.00391  -0.00544   2.04178
   R19        1.91786  -0.00011  -0.00038   0.00089   0.00051   1.91837
   R20        1.91416   0.00090   0.00141  -0.00671  -0.00531   1.90885
   R21        1.92104   0.00012  -0.00007   0.00003  -0.00004   1.92099
   R22        1.81410  -0.00003  -0.00052  -0.00069  -0.00121   1.81289
   R23        3.92413  -0.00032  -0.05371  -0.10321  -0.15692   3.76721
   R24        1.80835   0.00012  -0.00024  -0.00030  -0.00054   1.80781
   R25        1.80747  -0.00041  -0.00019  -0.00023  -0.00042   1.80705
   R26        3.83625  -0.00064  -0.00028   0.01488   0.01460   3.85084
   R27        1.81013  -0.00013   0.00002  -0.00119  -0.00117   1.80896
   R28        1.83903  -0.00065   0.00099   0.00066   0.00164   1.84067
   R29        3.88171  -0.00169  -0.02447   0.00597  -0.01849   3.86321
   R30        4.24288  -0.00038  -0.00541   0.01477   0.00935   4.25223
    A1        1.92153   0.00103   0.00266   0.00924   0.01191   1.93344
    A2        1.87992  -0.00041   0.00126  -0.00028   0.00100   1.88093
    A3        1.91273   0.00031  -0.00168  -0.00142  -0.00310   1.90964
    A4        1.92383  -0.00053   0.00130  -0.00512  -0.00384   1.91999
    A5        1.91707  -0.00063  -0.00292  -0.00164  -0.00456   1.91251
    A6        1.90835   0.00026  -0.00060  -0.00080  -0.00142   1.90693
    A7        1.89751  -0.00015  -0.00356   0.02637   0.02278   1.92030
    A8        1.87288   0.00020   0.00303  -0.00428  -0.00132   1.87157
    A9        1.90004  -0.00018  -0.00093  -0.00552  -0.00642   1.89362
   A10        1.97128  -0.00014  -0.00118   0.00279   0.00148   1.97276
   A11        1.88432   0.00033   0.00260  -0.01843  -0.01577   1.86855
   A12        1.93655  -0.00007  -0.00011  -0.00028  -0.00041   1.93614
   A13        1.87007   0.00094   0.00408  -0.00106   0.00298   1.87305
   A14        1.88312  -0.00054  -0.00264  -0.01031  -0.01282   1.87030
   A15        2.07557   0.00155   0.00117   0.02951   0.03070   2.10627
   A16        1.81839   0.00009   0.00103   0.00157   0.00251   1.82090
   A17        1.90159  -0.00136  -0.00154  -0.01082  -0.01256   1.88903
   A18        1.89818  -0.00082  -0.00204  -0.01188  -0.01385   1.88433
   A19        1.94107  -0.00067  -0.00081   0.00407   0.00325   1.94432
   A20        1.93468   0.00174   0.00914  -0.03973  -0.03108   1.90361
   A21        1.81775   0.00441  -0.00132   0.08514   0.08386   1.90161
   A22        1.91699  -0.00279   0.00270  -0.02051  -0.01789   1.89910
   A23        2.01924  -0.00179   0.00264   0.01218   0.01446   2.03370
   A24        1.88753  -0.00091  -0.00949   0.01497   0.00492   1.89245
   A25        1.88550  -0.00076  -0.00349  -0.05373  -0.05668   1.82882
   A26        1.90241  -0.00256   0.00048  -0.07427  -0.07368   1.82872
   A27        1.94132   0.00049  -0.00060   0.02392   0.02230   1.96362
   A28        1.89430   0.00267   0.00447   0.00761   0.01285   1.90715
   A29        1.90212   0.00083  -0.00087  -0.00307  -0.00412   1.89800
   A30        1.88763  -0.00043   0.00070   0.04209   0.04295   1.93057
   A31        1.93505  -0.00107  -0.00411   0.00282  -0.00175   1.93330
   A32        1.95952   0.00030   0.00042  -0.02223  -0.02184   1.93769
   A33        1.92353   0.00204   0.00127   0.04115   0.04243   1.96595
   A34        1.92421   0.00021   0.00271  -0.00876  -0.00630   1.91791
   A35        1.88062  -0.00130  -0.00153  -0.00613  -0.00745   1.87317
   A36        1.88126  -0.00023  -0.00135  -0.00336  -0.00498   1.87628
   A37        1.89272  -0.00115  -0.00176  -0.00099  -0.00294   1.88978
   A38        1.92763   0.00297   0.01077  -0.01099  -0.00021   1.92742
   A39        2.83521  -0.00309  -0.02552  -0.17174  -0.19726   2.63795
   A40        1.87511  -0.00012   0.00100  -0.00333  -0.00213   1.87298
   A41        1.94789   0.00017   0.00379  -0.00840  -0.00446   1.94343
   A42        2.16222   0.00043   0.00854   0.00524   0.01391   2.17613
   A43        1.77242   0.00127   0.05672   0.06749   0.12753   1.89994
   A44        2.20555  -0.00154  -0.03070  -0.03249  -0.06692   2.13863
   A45        1.72475   0.00124  -0.04870  -0.10383  -0.15453   1.57022
   A46        1.88100  -0.00120  -0.00416  -0.00353  -0.00904   1.87196
   A47        1.95298   0.00069   0.01135   0.07337   0.08553   2.03852
   A48        1.91842  -0.00007   0.01596   0.01340   0.02306   1.94149
   A49        1.57277  -0.00070   0.00540   0.00529   0.01081   1.58358
   A50        1.53304   0.00227  -0.00869  -0.03270  -0.04135   1.49169
   A51        1.55150   0.00217   0.00604  -0.00322   0.00290   1.55440
   A52        1.61965  -0.00379  -0.00275   0.02786   0.02512   1.64477
   A53        3.15269  -0.00152  -0.01144  -0.00484  -0.01622   3.13646
   A54        3.17115  -0.00162   0.00329   0.02464   0.02802   3.19917
   A55        3.03260   0.00104   0.02658   0.01684   0.04335   3.07595
   A56        3.20073   0.00085   0.04103   0.03566   0.07607   3.27680
    D1       -1.25685  -0.00012   0.00560  -0.03394  -0.02839  -1.28524
    D2        0.88054  -0.00025   0.00390  -0.01772  -0.01379   0.86675
    D3        2.97765  -0.00033   0.00499  -0.02360  -0.01858   2.95907
    D4        2.92810   0.00019   0.00166  -0.03294  -0.03134   2.89676
    D5       -1.21769   0.00005  -0.00004  -0.01672  -0.01674  -1.23443
    D6        0.87942  -0.00003   0.00105  -0.02260  -0.02153   0.85788
    D7        0.85358  -0.00006   0.00259  -0.03102  -0.02848   0.82509
    D8        2.99097  -0.00019   0.00088  -0.01480  -0.01388   2.97708
    D9       -1.19511  -0.00027   0.00198  -0.02068  -0.01868  -1.21379
   D10       -1.26633   0.00080  -0.01124   0.03494   0.02365  -1.24268
   D11        3.06799   0.00050  -0.01311   0.03839   0.02528   3.09327
   D12        0.89741   0.00091  -0.00886   0.04124   0.03245   0.92986
   D13        0.80518   0.00060  -0.00718   0.03717   0.02991   0.83509
   D14       -1.14369   0.00030  -0.00905   0.04061   0.03154  -1.11215
   D15        2.96891   0.00071  -0.00480   0.04346   0.03871   3.00762
   D16        2.90903   0.00017  -0.00896   0.03187   0.02285   2.93188
   D17        0.96016  -0.00012  -0.01083   0.03531   0.02447   0.98464
   D18       -1.21042   0.00029  -0.00659   0.03816   0.03165  -1.17877
   D19        2.65806   0.00008  -0.00075  -0.00913  -0.00987   2.64820
   D20       -1.53422  -0.00007  -0.00386   0.02243   0.01856  -1.51566
   D21        0.58434   0.00022  -0.00141   0.00032  -0.00108   0.58326
   D22        1.42703  -0.00032  -0.04020  -0.01128  -0.05167   1.37535
   D23       -1.65900   0.00074   0.00161   0.02208   0.02391  -1.63509
   D24       -2.70792   0.00096  -0.03503   0.00043  -0.03489  -2.74282
   D25        0.48923   0.00203   0.00677   0.03379   0.04069   0.52992
   D26       -0.73620  -0.00006  -0.03565  -0.00944  -0.04521  -0.78142
   D27        2.46096   0.00100   0.00615   0.02393   0.03037   2.49132
   D28       -0.88482   0.00129   0.00796  -0.05977  -0.05201  -0.93683
   D29       -2.98251   0.00161   0.00911  -0.02264  -0.01340  -2.99591
   D30        1.16733   0.00085   0.01164  -0.04660  -0.03504   1.13230
   D31       -3.06757  -0.00037   0.00019  -0.10639  -0.10660   3.10901
   D32        1.11793  -0.00005   0.00133  -0.06926  -0.06800   1.04993
   D33       -1.01542  -0.00081   0.00386  -0.09322  -0.08963  -1.10505
   D34        1.20001  -0.00053   0.00370  -0.07934  -0.07550   1.12451
   D35       -0.89768  -0.00021   0.00484  -0.04220  -0.03689  -0.93457
   D36       -3.03102  -0.00097   0.00737  -0.06616  -0.05852  -3.08955
   D37       -1.46889  -0.00609   0.04971  -0.10218  -0.05240  -1.52129
   D38        0.59518  -0.00026   0.05692  -0.01230   0.04462   0.63980
   D39        2.71187  -0.00314   0.04705  -0.06248  -0.01549   2.69638
   D40       -1.23539   0.00057  -0.00326   0.02810   0.02413  -1.21126
   D41        2.95125   0.00062  -0.00247   0.02234   0.01940   2.97065
   D42        0.86243   0.00062  -0.00283   0.00302  -0.00036   0.86208
   D43        0.88629   0.00011  -0.00424   0.00978   0.00565   0.89194
   D44       -1.21025   0.00016  -0.00345   0.00402   0.00092  -1.20933
   D45        2.98412   0.00016  -0.00380  -0.01530  -0.01884   2.96528
   D46        2.99142  -0.00096  -0.00929   0.03638   0.02729   3.01871
   D47        0.89488  -0.00091  -0.00850   0.03062   0.02256   0.91744
   D48       -1.19394  -0.00090  -0.00885   0.01130   0.00281  -1.19113
   D49       -0.79004  -0.00611  -0.06441  -0.38989  -0.45430  -1.24434
   D50        2.52143  -0.00051  -0.04470  -0.04977  -0.09546   2.42597
   D51       -1.62354  -0.00205  -0.01803  -0.01022  -0.03219  -1.65572
   D52        0.52057  -0.00195  -0.05243  -0.11425  -0.16175   0.35881
   D53       -3.12982  -0.00021  -0.01621  -0.00570  -0.02203   3.13134
   D54       -0.09631   0.00074   0.00895   0.01155   0.02049  -0.07582
   D55        0.86943  -0.00070  -0.03277   0.00428  -0.02849   0.84094
   D56       -2.38025   0.00025  -0.00761   0.02153   0.01404  -2.36621
   D57       -1.74475   0.00289   0.10089   0.02877   0.12710  -1.61765
   D58        1.50584   0.00185   0.07431   0.01193   0.08374   1.58958
   D59        2.68303   0.00070   0.05829  -0.01866   0.04147   2.72450
   D60       -0.34957  -0.00034   0.03171  -0.03550  -0.00188  -0.35145
   D61        0.59375   0.00181   0.04417  -0.07063  -0.02583   0.56792
   D62       -2.43885   0.00077   0.01759  -0.08747  -0.06918  -2.50803
         Item               Value     Threshold  Converged?
 Maximum Force            0.006973     0.000450     NO 
 RMS     Force            0.001529     0.000300     NO 
 Maximum Displacement     2.180499     0.001800     NO 
 RMS     Displacement     0.535152     0.001200     NO 
 Predicted change in Energy=-1.459443D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 00:55:54 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.999849   -0.964778    1.104570
      2          6           0       -3.434969   -0.996591   -0.363428
      3          7           0       -1.525826   -0.879340    1.213725
      4          1           0       -3.353805   -1.873455    1.573710
      5          1           0       -3.449029   -0.112895    1.593820
      6          1           0       -1.150430   -1.774793    0.929731
      7          1           0       -1.303276   -0.815366    2.195625
      8          8           0       -3.294525    0.226703   -0.913305
      9          8           0       -2.660887   -1.982372   -1.006955
     10          1           0       -4.496280   -1.246054   -0.404521
     11          1           0       -3.127095   -2.362476   -1.748006
     12          6           0        2.618913   -0.172061    0.547817
     13          6           0        3.865513    0.051928   -0.320851
     14          7           0        4.724672   -1.134450   -0.064456
     15          1           0        4.409887    0.941679   -0.041103
     16          1           0        3.573283    0.092476   -1.360254
     17          1           0        5.096880   -1.117271    0.879850
     18          1           0        5.510617   -1.189307   -0.696617
     19          1           0        4.177211   -1.985428   -0.161862
     20          8           0        2.085820   -1.412873    0.260376
     21          1           0        1.477058   -1.352815   -0.478636
     22          8           0        1.787354    0.892100    0.408568
     23          1           0        2.914714   -0.158632    1.597566
     24          8           0       -0.996536    1.952049    1.662419
     25          1           0       -0.622692    2.813082    1.477895
     26          1           0       -0.918579    1.803771    2.603882
     27          8           0       -0.262592   -0.779660   -1.265555
     28          1           0       -0.106527   -0.439348   -2.146566
     29          1           0       -1.034594   -1.371380   -1.316933
     30         29           0       -0.483412    0.597753    0.228846
     31         17           0        0.530099    2.248837   -0.915721
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531457   0.000000
     3  N    1.480526   2.479110   0.000000
     4  H    1.082160   2.127905   2.111720   0.000000
     5  H    1.080200   2.147542   2.104904   1.763248   0.000000
     6  H    2.026584   2.738061   1.011638   2.297674   2.913156
     7  H    2.022642   3.335522   1.008835   2.389770   2.336641
     8  O    2.361839   1.348531   2.979242   3.255675   2.534733
     9  O    2.368318   1.408933   2.726988   2.674290   3.298506
    10  H    2.143777   1.091010   3.402469   2.369025   2.524708
    11  H    3.179142   1.969133   3.679077   3.365165   4.041294
    12  C    5.701653   6.177354   4.257057   6.294486   6.157722
    13  C    7.085105   7.375516   5.682316   7.708113   7.562781
    14  N    7.814323   8.166280   6.384948   8.275960   8.402551
    15  H    7.736364   8.087184   6.334303   8.414720   8.096152
    16  H    7.099240   7.162076   5.794023   7.775447   7.621129
    17  H    8.101282   8.622804   6.635384   8.512774   8.634297
    18  H    8.701880   8.953862   7.297740   9.176078   9.310211
    19  H    7.359060   7.678783   5.969950   7.729227   8.046635
    20  O    5.174696   5.571493   3.773264   5.614846   5.839741
    21  H    4.764432   4.926274   3.479307   5.274507   5.486239
    22  O    5.181672   5.606762   3.842321   5.952929   5.462101
    23  H    5.989571   6.698219   4.514991   6.498886   6.363909
    24  O    3.582225   4.329490   2.915173   4.494337   3.206777
    25  H    4.479115   5.080647   3.810435   5.425107   4.069762
    26  H    3.774186   4.793659   3.082266   4.529191   3.331218
    27  O    3.625512   3.305278   2.784335   4.337442   4.332895
    28  H    4.383751   3.816887   3.674175   5.142172   5.026866
    29  H    3.145033   2.609873   2.624432   3.739871   3.985695
    30  Cu   3.088827   3.406525   2.058742   4.019290   3.341117
    31  Cl   5.183573   5.153600   4.306606   6.186701   5.263937
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595728   0.000000
     8  O    3.464089   3.836199   0.000000
     9  O    2.464818   3.668996   2.300060   0.000000
    10  H    3.640674   4.140233   1.967762   2.067307   0.000000
    11  H    3.379771   4.612168   2.725547   0.954455   2.219463
    12  C    4.113702   4.302636   6.104313   5.794034   7.258538
    13  C    5.482750   5.813883   7.186633   6.870445   8.462349
    14  N    5.992935   6.445614   8.178068   7.493582   9.227896
    15  H    6.264093   6.382037   7.786520   7.712250   9.178130
    16  H    5.571731   6.103219   6.883645   6.579871   8.235469
    17  H    6.282014   6.540979   8.685467   8.030653   9.679613
    18  H    6.881667   7.411749   8.920905   8.215762  10.011320
    19  H    5.442398   6.079682   7.828475   6.890122   8.708330
    20  O    3.324505   3.948186   5.745768   4.945876   6.617700
    21  H    3.010856   3.894969   5.044979   4.218774   5.974752
    22  O    4.001812   3.957399   5.292975   5.482075   6.687067
    23  H    4.425310   4.310500   6.708770   6.418480   7.753301
    24  O    3.801297   2.834957   3.859005   5.037389   5.171876
    25  H    4.650546   3.760847   4.421072   5.772789   5.918172
    26  H    3.957606   2.678534   4.528009   5.514404   5.581385
    27  O    2.568623   3.614424   3.213948   2.695405   4.345459
    28  H    3.512371   4.519759   3.482511   3.194432   4.791182
    29  H    2.285533   3.566428   2.797154   1.764718   3.582105
    30  Cu   2.562250   2.556815   3.056885   3.595226   4.461378
    31  Cl   4.734920   4.736146   4.326289   5.300363   6.143295
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.563941   0.000000
    13  C    7.534102   1.535828   0.000000
    14  N    8.123586   2.394848   1.487073   0.000000
    15  H    8.404586   2.189711   1.079935   2.099988   0.000000
    16  H    7.146483   2.149776   1.080463   2.123708   1.777979
    17  H    8.722954   2.672824   2.079657   1.015159   2.357836
    18  H    8.780194   3.308377   2.094811   1.010121   2.486445
    19  H    7.484043   2.494041   2.067185   1.016546   2.938823
    20  O    5.666554   1.380733   2.377136   2.673308   3.322062
    21  H    4.881490   1.936909   2.775413   3.281193   3.749350
    22  O    6.276534   1.357689   2.357263   3.599792   2.661268
    23  H    7.249361   1.090711   2.151437   2.643954   2.476180
    24  O    5.897915   4.338853   5.584205   6.726128   5.757799
    25  H    6.592789   4.503790   5.568074   6.823208   5.579997
    26  H    6.416703   4.543694   5.874568   6.899236   6.010965
    27  O    3.308087   3.458405   4.315699   5.142113   5.127802
    28  H    3.602930   3.841766   4.399056   5.306490   5.170900
    29  H    2.355134   4.273613   5.198945   5.898642   6.051476
    30  Cu   4.433956   3.212285   4.417379   5.496426   4.912793
    31  Cl   5.944070   3.516510   4.037979   5.455799   4.186452
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.966968   0.000000
    18  H    2.415914   1.631446   0.000000
    19  H    2.473572   1.638491   1.642481   0.000000
    20  O    2.665533   3.088302   3.563011   2.209077   0.000000
    21  H    2.694490   3.873509   4.042752   2.791302   0.959342
    22  O    2.637741   3.900339   4.406402   3.783778   2.328936
    23  H    3.040636   2.489167   3.614454   2.833138   2.012030
    24  O    5.786001   6.867522   7.601066   6.752732   4.773818
    25  H    5.750043   6.965547   7.639706   6.982376   5.164987
    26  H    6.230548   6.905832   7.822171   6.926359   4.986504
    27  O    3.934912   5.782792   5.815620   4.731159   2.871318
    28  H    3.800280   6.057576   5.849538   4.967880   3.398163
    29  H    4.835006   6.518082   6.577060   5.373467   3.496657
    30  Cu   4.386037   5.874076   6.322851   5.342928   3.262601
    31  Cl   3.756125   5.950652   6.055940   5.639037   4.148686
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.433733   0.000000
    23  H    2.793482   1.946457   0.000000
    24  O    4.650259   3.231977   4.444891   0.000000
    25  H    5.058820   3.262200   4.621541   0.956654   0.000000
    26  H    5.020460   3.601752   4.422423   0.956251   1.540813
    27  O    1.993522   3.130455   4.321853   4.071110   4.534753
    28  H    2.474704   3.447934   4.819256   4.584677   4.897085
    29  H    2.647921   4.008003   5.055897   4.463537   5.048807
    30  Cu   2.854591   2.296805   3.740691   2.037779   2.546999
    31  Cl   3.749623   2.274900   4.218876   3.010898   2.716008
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.698614   0.000000
    28  H    5.315803   0.957262   0.000000
    29  H    5.046566   0.974042   1.555083   0.000000
    30  Cu   2.699008   2.044325   2.619199   2.563342   0.000000
    31  Cl   3.832017   3.150006   3.024336   3.964241   2.250181
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.048424   -0.718056    1.174349
      2          6           0       -3.480434   -0.902764   -0.283255
      3          7           0       -1.572248   -0.705138    1.287017
      4          1           0       -3.456233   -1.541100    1.746504
      5          1           0       -3.448453    0.211412    1.552372
      6          1           0       -1.249014   -1.648598    1.117272
      7          1           0       -1.349165   -0.535336    2.256115
      8          8           0       -3.267150    0.234548   -0.975764
      9          8           0       -2.763443   -2.002385   -0.794969
     10          1           0       -4.554388   -1.093750   -0.304402
     11          1           0       -3.248936   -2.442148   -1.489153
     12          6           0        2.608643   -0.324160    0.581650
     13          6           0        3.868698   -0.279583   -0.295300
     14          7           0        4.656307   -1.473599    0.111376
     15          1           0        4.463338    0.604672   -0.119928
     16          1           0        3.582330   -0.348778   -1.334822
     17          1           0        5.026163   -1.363362    1.050312
     18          1           0        5.439517   -1.650051   -0.501643
     19          1           0        4.060326   -2.297111    0.112270
     20          8           0        2.004769   -1.557874    0.441256
     21          1           0        1.402687   -1.553002   -0.305611
     22          8           0        1.841107    0.761383    0.306324
     23          1           0        2.901701   -0.200427    1.624942
     24          8           0       -0.879669    2.124515    1.394866
     25          1           0       -0.455609    2.933765    1.111185
     26          1           0       -0.813221    2.087420    2.348084
     27          8           0       -0.298219   -0.980296   -1.173402
     28          1           0       -0.119995   -0.759064   -2.087537
     29          1           0       -1.103334   -1.528366   -1.160442
     30         29           0       -0.442453    0.578829    0.140976
     31         17           0        0.669115    2.017481   -1.184924
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7517779      0.2977568      0.2596200
 Leave Link  202 at Thu Apr  1 00:55:54 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1695.4555501465 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2359
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.50D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    308.001 Ang**2
 GePol: Cavity volume                                =    319.138 Ang**3
 Leave Link  301 at Thu Apr  1 00:55:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  2.19D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   483   483   483   483   483 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 00:55:57 2021, MaxMem=  4294967296 cpu:        42.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 00:55:57 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999913    0.012572   -0.002449    0.003109 Ang=   1.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7680 S= 0.9206
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.36726861206    
 Leave Link  401 at Thu Apr  1 00:56:03 2021, MaxMem=  4294967296 cpu:        78.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16694643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2358.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1897   1139.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2358.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.48D-11 for   2089   2079.
 E= -2822.82407365097    
 DIIS: error= 2.64D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2822.82407365097     IErMin= 1 ErrMin= 2.64D-02
 ErrMax= 2.64D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+00 BMatP= 1.98D+00
 IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.37D-03 MaxDP=2.32D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.26D-03    CP:  9.16D-01
 E= -2819.80083777676     Delta-E=        3.023235874209 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 1.71D-01 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2822.82407365097     IErMin= 1 ErrMin= 2.64D-02
 ErrMax= 1.71D-01  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D+01 BMatP= 1.98D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D+00 0.518D-01
 Coeff:      0.948D+00 0.518D-01
 Gap=     0.005 Goal=   None    Shift=    0.000
 Gap=     0.060 Goal=   None    Shift=    0.000
 RMSDP=1.06D-02 MaxDP=8.18D-01 DE= 3.02D+00 OVMax= 7.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.65D-03    CP:  9.47D-01  5.34D-01
 E= -2823.51762542499     Delta-E=       -3.716787648227 Rises=F Damp=F
 DIIS: error= 2.16D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.51762542499     IErMin= 3 ErrMin= 2.16D-02
 ErrMax= 2.16D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-01 BMatP= 1.98D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-01 0.102D+00 0.886D+00
 Coeff:      0.120D-01 0.102D+00 0.886D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=7.44D-04 MaxDP=6.01D-02 DE=-3.72D+00 OVMax= 6.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.61D-04    CP:  9.28D-01  5.80D-01  9.85D-01
 E= -2823.58390586982     Delta-E=       -0.066280444831 Rises=F Damp=F
 DIIS: error= 6.24D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.58390586982     IErMin= 4 ErrMin= 6.24D-03
 ErrMax= 6.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.44D-02 BMatP= 6.29D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-01 0.382D-01 0.149D+00 0.843D+00
 Coeff:     -0.302D-01 0.382D-01 0.149D+00 0.843D+00
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.02D-04 MaxDP=5.63D-02 DE=-6.63D-02 OVMax= 2.90D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.57D-04    CP:  9.20D-01  5.93D-01  9.34D-01  1.20D+00
 E= -2823.59609582610     Delta-E=       -0.012189956274 Rises=F Damp=F
 DIIS: error= 1.59D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.59609582610     IErMin= 5 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-02 BMatP= 6.44D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-02 0.433D-02-0.198D-01 0.371D+00 0.649D+00
 Coeff:     -0.463D-02 0.433D-02-0.198D-01 0.371D+00 0.649D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=1.95D-02 DE=-1.22D-02 OVMax= 2.15D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.19D-01  5.93D-01  9.19D-01  1.34D+00  9.44D-01
 E= -2823.59988618221     Delta-E=       -0.003790356112 Rises=F Damp=F
 DIIS: error= 1.15D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.59988618221     IErMin= 6 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-03 BMatP= 1.74D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-02-0.214D-03 0.272D-01 0.561D-01 0.126D+00 0.796D+00
 Coeff:     -0.592D-02-0.214D-03 0.272D-01 0.561D-01 0.126D+00 0.796D+00
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.20D-02 DE=-3.79D-03 OVMax= 1.61D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  9.20D-01  5.94D-01  9.29D-01  1.32D+00  8.89D-01
                    CP:  1.21D+00
 E= -2823.60109990828     Delta-E=       -0.001213726067 Rises=F Damp=F
 DIIS: error= 8.78D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.60109990828     IErMin= 7 ErrMin= 8.78D-04
 ErrMax= 8.78D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-04 BMatP= 2.47D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.795D-03-0.504D-03 0.720D-02-0.285D-01-0.823D-01-0.942D-01
 Coeff-Com:  0.120D+01
 Coeff:     -0.795D-03-0.504D-03 0.720D-02-0.285D-01-0.823D-01-0.942D-01
 Coeff:      0.120D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.22D-02 DE=-1.21D-03 OVMax= 2.29D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.33D-05    CP:  9.22D-01  5.95D-01  9.29D-01  1.33D+00  8.78D-01
                    CP:  1.58D+00  1.88D+00
 E= -2823.60227057139     Delta-E=       -0.001170663111 Rises=F Damp=F
 DIIS: error= 7.33D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.60227057139     IErMin= 8 ErrMin= 7.33D-04
 ErrMax= 7.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-04 BMatP= 6.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-02-0.151D-03-0.120D-01-0.177D-01-0.513D-01-0.365D+00
 Coeff-Com:  0.401D+00 0.104D+01
 Coeff:      0.213D-02-0.151D-03-0.120D-01-0.177D-01-0.513D-01-0.365D+00
 Coeff:      0.401D+00 0.104D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 Gap=     0.226 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=9.60D-03 DE=-1.17D-03 OVMax= 2.26D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.08D-05    CP:  9.22D-01  5.97D-01  9.26D-01  1.34D+00  8.85D-01
                    CP:  1.89D+00  2.63D+00  1.98D+00
 E= -2823.60323221834     Delta-E=       -0.000961646951 Rises=F Damp=F
 DIIS: error= 6.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.60323221834     IErMin= 9 ErrMin= 6.15D-04
 ErrMax= 6.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-04 BMatP= 3.79D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-03 0.285D-03 0.528D-02 0.152D-01 0.504D-01 0.195D+00
 Coeff-Com: -0.784D+00-0.378D+00 0.190D+01
 Coeff:     -0.654D-03 0.285D-03 0.528D-02 0.152D-01 0.504D-01 0.195D+00
 Coeff:     -0.784D+00-0.378D+00 0.190D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=1.49D-02 DE=-9.62D-04 OVMax= 3.51D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.19D-05    CP:  9.23D-01  5.99D-01  9.18D-01  1.35D+00  8.77D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.81D+00
 E= -2823.60428142937     Delta-E=       -0.001049211033 Rises=F Damp=F
 DIIS: error= 4.68D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.60428142937     IErMin=10 ErrMin= 4.68D-04
 ErrMax= 4.68D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-04 BMatP= 2.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-02 0.284D-03 0.837D-02 0.153D-01 0.465D-01 0.283D+00
 Coeff-Com: -0.429D+00-0.771D+00 0.543D+00 0.131D+01
 Coeff:     -0.152D-02 0.284D-03 0.837D-02 0.153D-01 0.465D-01 0.283D+00
 Coeff:     -0.429D+00-0.771D+00 0.543D+00 0.131D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.20D-02 DE=-1.05D-03 OVMax= 2.91D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.36D-05    CP:  9.23D-01  6.01D-01  9.09D-01  1.34D+00  8.86D-01
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2823.60483405520     Delta-E=       -0.000552625826 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.60483405520     IErMin=11 ErrMin= 3.24D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-03 0.578D-04-0.186D-04 0.878D-03 0.830D-03 0.506D-01
 Coeff-Com:  0.224D+00-0.186D+00-0.782D+00 0.616D+00 0.108D+01
 Coeff:     -0.342D-03 0.578D-04-0.186D-04 0.878D-03 0.830D-03 0.506D-01
 Coeff:      0.224D+00-0.186D+00-0.782D+00 0.616D+00 0.108D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.227 Goal=   None    Shift=    0.000
 RMSDP=8.68D-05 MaxDP=7.95D-03 DE=-5.53D-04 OVMax= 2.07D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  9.24D-01  6.03D-01  9.03D-01  1.34D+00  8.83D-01
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -2823.60504034210     Delta-E=       -0.000206286903 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.60504034210     IErMin=12 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-05 BMatP= 5.50D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-03-0.214D-04-0.386D-02-0.151D-02-0.660D-02-0.686D-01
 Coeff-Com:  0.169D+00 0.181D+00-0.363D+00-0.271D+00 0.294D+00 0.107D+01
 Coeff:      0.397D-03-0.214D-04-0.386D-02-0.151D-02-0.660D-02-0.686D-01
 Coeff:      0.169D+00 0.181D+00-0.363D+00-0.271D+00 0.294D+00 0.107D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=3.71D-03 DE=-2.06D-04 OVMax= 1.06D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  9.24D-01  6.03D-01  9.00D-01  1.34D+00  8.79D-01
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  2.02D+00
 E= -2823.60509237397     Delta-E=       -0.000052031866 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.60509237397     IErMin=13 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-06 BMatP= 1.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.130D-04-0.213D-03-0.102D-02-0.236D-02-0.279D-01
 Coeff-Com: -0.234D-01 0.696D-01 0.141D+00-0.245D+00-0.202D+00 0.273D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.149D-03-0.130D-04-0.213D-03-0.102D-02-0.236D-02-0.279D-01
 Coeff:     -0.234D-01 0.696D-01 0.141D+00-0.245D+00-0.202D+00 0.273D+00
 Coeff:      0.102D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=1.82D-03 DE=-5.20D-05 OVMax= 4.67D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.04D-06    CP:  9.24D-01  6.04D-01  8.98D-01  1.34D+00  8.78D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.48D+00  1.54D+00
 E= -2823.60510750914     Delta-E=       -0.000015135176 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.60510750914     IErMin=14 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-06 BMatP= 5.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.994D-04-0.294D-05 0.113D-02 0.485D-03 0.117D-02 0.110D-01
 Coeff-Com: -0.430D-01-0.444D-01 0.109D+00 0.357D-01-0.727D-01-0.262D+00
 Coeff-Com:  0.230D+00 0.103D+01
 Coeff:     -0.994D-04-0.294D-05 0.113D-02 0.485D-03 0.117D-02 0.110D-01
 Coeff:     -0.430D-01-0.444D-01 0.109D+00 0.357D-01-0.727D-01-0.262D+00
 Coeff:      0.230D+00 0.103D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=8.15D-06 MaxDP=5.60D-04 DE=-1.51D-05 OVMax= 2.56D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.59D-06    CP:  9.24D-01  6.04D-01  8.98D-01  1.34D+00  8.80D-01
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  2.58D+00  1.75D+00  1.79D+00
 E= -2823.60511435106     Delta-E=       -0.000006841921 Rises=F Damp=F
 DIIS: error= 9.31D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.60511435106     IErMin=15 ErrMin= 9.31D-05
 ErrMax= 9.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-06 BMatP= 3.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-04-0.132D-04 0.121D-03 0.791D-03 0.108D-02 0.742D-02
 Coeff-Com:  0.105D-01-0.296D-01-0.373D-01 0.869D-01 0.795D-01-0.175D+00
 Coeff-Com: -0.345D+00 0.102D+00 0.130D+01
 Coeff:     -0.671D-04-0.132D-04 0.121D-03 0.791D-03 0.108D-02 0.742D-02
 Coeff:      0.105D-01-0.296D-01-0.373D-01 0.869D-01 0.795D-01-0.175D+00
 Coeff:     -0.345D+00 0.102D+00 0.130D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=6.90D-04 DE=-6.84D-06 OVMax= 3.14D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.71D-06    CP:  9.24D-01  6.04D-01  8.98D-01  1.34D+00  8.79D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.65D+00  1.85D+00  2.71D+00  2.16D+00
 E= -2823.60512140248     Delta-E=       -0.000007051412 Rises=F Damp=F
 DIIS: error= 7.42D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.60512140248     IErMin=16 ErrMin= 7.42D-05
 ErrMax= 7.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-06 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.631D-04-0.697D-05-0.886D-03-0.278D-03-0.510D-03-0.958D-02
 Coeff-Com:  0.495D-01 0.146D-01-0.103D+00-0.780D-02 0.116D+00 0.148D+00
 Coeff-Com: -0.240D+00-0.100D+01 0.370D+00 0.166D+01
 Coeff:      0.631D-04-0.697D-05-0.886D-03-0.278D-03-0.510D-03-0.958D-02
 Coeff:      0.495D-01 0.146D-01-0.103D+00-0.780D-02 0.116D+00 0.148D+00
 Coeff:     -0.240D+00-0.100D+01 0.370D+00 0.166D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.16D-03 DE=-7.05D-06 OVMax= 5.32D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.71D-06    CP:  9.24D-01  6.04D-01  8.98D-01  1.35D+00  8.81D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.67D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00
 E= -2823.60513083433     Delta-E=       -0.000009431858 Rises=F Damp=F
 DIIS: error= 4.54D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.60513083433     IErMin=17 ErrMin= 4.54D-05
 ErrMax= 4.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.12D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.825D-04 0.149D-04-0.451D-03-0.108D-02-0.114D-02-0.919D-02
 Coeff-Com:  0.121D-01 0.268D-01-0.174D-02-0.850D-01-0.311D-01 0.210D+00
 Coeff-Com:  0.246D+00-0.428D+00-0.101D+01 0.444D+00 0.163D+01
 Coeff:      0.825D-04 0.149D-04-0.451D-03-0.108D-02-0.114D-02-0.919D-02
 Coeff:      0.121D-01 0.268D-01-0.174D-02-0.850D-01-0.311D-01 0.210D+00
 Coeff:      0.246D+00-0.428D+00-0.101D+01 0.444D+00 0.163D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.50D-03 DE=-9.43D-06 OVMax= 6.89D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.50D-06    CP:  9.23D-01  6.04D-01  8.98D-01  1.35D+00  8.83D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.69D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00
 E= -2823.60513925795     Delta-E=       -0.000008423620 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.60513925795     IErMin=18 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-07 BMatP= 9.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.135D-04 0.512D-04-0.186D-03-0.174D-03 0.216D-02
 Coeff-Com: -0.184D-01 0.863D-02 0.342D-01-0.151D-01-0.737D-01 0.316D-01
 Coeff-Com:  0.129D+00 0.289D+00-0.472D+00-0.378D+00 0.270D+00 0.119D+01
 Coeff:      0.136D-04 0.135D-04 0.512D-04-0.186D-03-0.174D-03 0.216D-02
 Coeff:     -0.184D-01 0.863D-02 0.342D-01-0.151D-01-0.737D-01 0.316D-01
 Coeff:      0.129D+00 0.289D+00-0.472D+00-0.378D+00 0.270D+00 0.119D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=7.80D-06 MaxDP=8.67D-04 DE=-8.42D-06 OVMax= 3.93D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.89D-06    CP:  9.23D-01  6.04D-01  8.98D-01  1.35D+00  8.83D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.73D+00  2.15D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00
 E= -2823.60514263606     Delta-E=       -0.000003378110 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.60514263606     IErMin=19 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.83D-07 BMatP= 5.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-04-0.355D-05 0.121D-03 0.357D-03 0.235D-03 0.580D-02
 Coeff-Com: -0.112D-01-0.567D-02-0.156D-02 0.450D-01-0.119D-01-0.483D-01
 Coeff-Com: -0.135D+00 0.209D+00 0.327D+00-0.261D-01-0.866D+00 0.154D+00
 Coeff-Com:  0.137D+01
 Coeff:     -0.194D-04-0.355D-05 0.121D-03 0.357D-03 0.235D-03 0.580D-02
 Coeff:     -0.112D-01-0.567D-02-0.156D-02 0.450D-01-0.119D-01-0.483D-01
 Coeff:     -0.135D+00 0.209D+00 0.327D+00-0.261D-01-0.866D+00 0.154D+00
 Coeff:      0.137D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=6.01D-06 MaxDP=6.63D-04 DE=-3.38D-06 OVMax= 3.03D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.23D-01  6.04D-01  8.98D-01  1.35D+00  8.83D-01
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  2.76D+00  2.15D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  2.18D+00
 E= -2823.60514483636     Delta-E=       -0.000002200296 Rises=F Damp=F
 DIIS: error= 2.43D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60514483636     IErMin=20 ErrMin= 2.43D-05
 ErrMax= 2.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-07 BMatP= 3.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-04-0.130D-04-0.886D-04 0.411D-03 0.253D-03-0.745D-03
 Coeff-Com:  0.112D-01-0.297D-02-0.352D-01 0.268D-01 0.487D-01-0.245D-02
 Coeff-Com: -0.170D+00-0.237D+00 0.449D+00 0.549D+00-0.626D+00-0.116D+01
 Coeff-Com:  0.454D+00 0.170D+01
 Coeff:     -0.154D-04-0.130D-04-0.886D-04 0.411D-03 0.253D-03-0.745D-03
 Coeff:      0.112D-01-0.297D-02-0.352D-01 0.268D-01 0.487D-01-0.245D-02
 Coeff:     -0.170D+00-0.237D+00 0.449D+00 0.549D+00-0.626D+00-0.116D+01
 Coeff:      0.454D+00 0.170D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=8.88D-06 MaxDP=9.74D-04 DE=-2.20D-06 OVMax= 4.38D-03

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.60514732713     Delta-E=       -0.000002490767 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60514732713     IErMin=20 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-05 0.434D-04-0.134D-03-0.172D-03-0.254D-02 0.527D-02
 Coeff-Com:  0.256D-02-0.976D-03-0.240D-01 0.627D-02 0.452D-01 0.692D-01
 Coeff-Com: -0.159D+00-0.218D+00 0.104D+00 0.471D+00-0.112D+00-0.796D+00
 Coeff-Com:  0.782D-01 0.153D+01
 Coeff:     -0.739D-05 0.434D-04-0.134D-03-0.172D-03-0.254D-02 0.527D-02
 Coeff:      0.256D-02-0.976D-03-0.240D-01 0.627D-02 0.452D-01 0.692D-01
 Coeff:     -0.159D+00-0.218D+00 0.104D+00 0.471D+00-0.112D+00-0.796D+00
 Coeff:      0.782D-01 0.153D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=6.71D-06 MaxDP=7.48D-04 DE=-2.49D-06 OVMax= 3.41D-03

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.71D-06    CP:  1.00D+00
 E= -2823.60514869058     Delta-E=       -0.000001363450 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60514869058     IErMin=20 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-06-0.136D-04 0.682D-04 0.353D-03-0.194D-02 0.383D-03
 Coeff-Com:  0.908D-02-0.808D-02-0.112D-01-0.495D-02 0.457D-01 0.574D-01
 Coeff-Com: -0.933D-01-0.166D+00 0.177D+00 0.387D+00-0.189D+00-0.638D+00
 Coeff-Com:  0.389D-01 0.140D+01
 Coeff:      0.334D-06-0.136D-04 0.682D-04 0.353D-03-0.194D-02 0.383D-03
 Coeff:      0.908D-02-0.808D-02-0.112D-01-0.495D-02 0.457D-01 0.574D-01
 Coeff:     -0.933D-01-0.166D+00 0.177D+00 0.387D+00-0.189D+00-0.638D+00
 Coeff:      0.389D-01 0.140D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.11D-06 MaxDP=4.58D-04 DE=-1.36D-06 OVMax= 2.10D-03

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.02D-07    CP:  1.00D+00  1.60D+00
 E= -2823.60514936082     Delta-E=       -0.000000670239 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60514936082     IErMin=20 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.98D-08 BMatP= 8.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03 0.368D-03 0.239D-02-0.363D-02-0.733D-02 0.439D-02
 Coeff-Com:  0.202D-01-0.849D-03-0.548D-01-0.305D-01 0.149D+00 0.179D+00
 Coeff-Com: -0.183D+00-0.339D+00 0.182D+00 0.676D+00-0.223D+00-0.133D+01
 Coeff-Com:  0.473D+00 0.149D+01
 Coeff:      0.208D-03 0.368D-03 0.239D-02-0.363D-02-0.733D-02 0.439D-02
 Coeff:      0.202D-01-0.849D-03-0.548D-01-0.305D-01 0.149D+00 0.179D+00
 Coeff:     -0.183D+00-0.339D+00 0.182D+00 0.676D+00-0.223D+00-0.133D+01
 Coeff:      0.473D+00 0.149D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=4.41D-04 DE=-6.70D-07 OVMax= 2.03D-03

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.00D+00  2.12D+00  2.42D+00
 E= -2823.60514989949     Delta-E=       -0.000000538675 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60514989949     IErMin=20 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-08 BMatP= 6.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-03-0.169D-02 0.669D-02-0.213D-02-0.144D-01 0.127D-01
 Coeff-Com:  0.234D-01-0.189D-01-0.655D-01-0.443D-01 0.215D+00 0.842D-01
 Coeff-Com: -0.283D+00-0.322D+00 0.442D+00 0.558D+00-0.595D+00-0.104D+01
 Coeff-Com:  0.231D+00 0.182D+01
 Coeff:     -0.311D-03-0.169D-02 0.669D-02-0.213D-02-0.144D-01 0.127D-01
 Coeff:      0.234D-01-0.189D-01-0.655D-01-0.443D-01 0.215D+00 0.842D-01
 Coeff:     -0.283D+00-0.322D+00 0.442D+00 0.558D+00-0.595D+00-0.104D+01
 Coeff:      0.231D+00 0.182D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.80D-06 MaxDP=5.42D-04 DE=-5.39D-07 OVMax= 2.50D-03

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00  2.72D+00  3.00D+00  2.73D+00
 E= -2823.60515036420     Delta-E=       -0.000000464709 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515036420     IErMin=20 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-08 BMatP= 4.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-02 0.267D-02 0.206D-02-0.328D-02-0.536D-02 0.642D-02
 Coeff-Com:  0.819D-02-0.581D-02-0.659D-01 0.104D-01 0.772D-01 0.716D-01
 Coeff-Com: -0.159D+00-0.233D+00 0.258D+00 0.444D+00-0.427D+00-0.693D+00
 Coeff-Com:  0.424D+00 0.129D+01
 Coeff:     -0.132D-02 0.267D-02 0.206D-02-0.328D-02-0.536D-02 0.642D-02
 Coeff:      0.819D-02-0.581D-02-0.659D-01 0.104D-01 0.772D-01 0.716D-01
 Coeff:     -0.159D+00-0.233D+00 0.258D+00 0.444D+00-0.427D+00-0.693D+00
 Coeff:      0.424D+00 0.129D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=3.60D-04 DE=-4.65D-07 OVMax= 1.65D-03

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2823.60515051851     Delta-E=       -0.000000154313 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515051851     IErMin=20 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-09 BMatP= 1.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-03 0.180D-03-0.503D-03-0.180D-02-0.341D-03 0.786D-03
 Coeff-Com:  0.123D-01 0.576D-03-0.319D-01-0.186D-01 0.771D-01 0.408D-01
 Coeff-Com: -0.179D+00-0.762D-01 0.302D+00 0.251D+00-0.280D+00-0.545D+00
 Coeff-Com:  0.325D+00 0.112D+01
 Coeff:      0.737D-03 0.180D-03-0.503D-03-0.180D-02-0.341D-03 0.786D-03
 Coeff:      0.123D-01 0.576D-03-0.319D-01-0.186D-01 0.771D-01 0.408D-01
 Coeff:     -0.179D+00-0.762D-01 0.302D+00 0.251D+00-0.280D+00-0.545D+00
 Coeff:      0.325D+00 0.112D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.41D-04 DE=-1.54D-07 OVMax= 6.40D-04

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.96D+00
 E= -2823.60515054844     Delta-E=       -0.000000029925 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515054844     IErMin=20 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-09 BMatP= 6.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-03 0.924D-03-0.192D-02-0.966D-03 0.254D-02 0.145D-01
 Coeff-Com:  0.163D-02-0.366D-01-0.234D-01 0.620D-01 0.569D-01-0.611D-01
 Coeff-Com: -0.107D+00 0.399D-01 0.224D+00 0.483D-01-0.293D+00-0.221D+00
 Coeff-Com:  0.207D+00 0.109D+01
 Coeff:     -0.284D-03 0.924D-03-0.192D-02-0.966D-03 0.254D-02 0.145D-01
 Coeff:      0.163D-02-0.366D-01-0.234D-01 0.620D-01 0.569D-01-0.611D-01
 Coeff:     -0.107D+00 0.399D-01 0.224D+00 0.483D-01-0.293D+00-0.221D+00
 Coeff:      0.207D+00 0.109D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=5.56D-07 MaxDP=6.11D-05 DE=-2.99D-08 OVMax= 2.70D-04

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  2.35D+00  1.52D+00
 E= -2823.60515055475     Delta-E=       -0.000000006308 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055475     IErMin=20 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.44D-10 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-03 0.185D-02 0.419D-03-0.352D-02-0.558D-02 0.118D-01
 Coeff-Com:  0.164D-01-0.122D-01-0.403D-01 0.137D-01 0.945D-01-0.767D-02
 Coeff-Com: -0.160D+00-0.269D-01 0.167D+00 0.117D+00-0.224D+00-0.356D+00
 Coeff-Com:  0.211D+00 0.120D+01
 Coeff:     -0.662D-03 0.185D-02 0.419D-03-0.352D-02-0.558D-02 0.118D-01
 Coeff:      0.164D-01-0.122D-01-0.403D-01 0.137D-01 0.945D-01-0.767D-02
 Coeff:     -0.160D+00-0.269D-01 0.167D+00 0.117D+00-0.224D+00-0.356D+00
 Coeff:      0.211D+00 0.120D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=2.93D-07 MaxDP=2.70D-05 DE=-6.31D-09 OVMax= 1.18D-04

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  2.55D+00  1.64D+00  1.54D+00
 E= -2823.60515055654     Delta-E=       -0.000000001798 Rises=F Damp=F
 DIIS: error= 8.14D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055654     IErMin=20 ErrMin= 8.14D-07
 ErrMax= 8.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-10 BMatP= 6.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03 0.646D-03-0.135D-03-0.145D-02-0.514D-02 0.587D-02
 Coeff-Com:  0.806D-02-0.166D-02-0.197D-01-0.672D-02 0.276D-01 0.163D-01
 Coeff-Com: -0.501D-01-0.333D-01 0.711D-01 0.669D-01-0.556D-01-0.202D+00
 Coeff-Com: -0.538D-01 0.123D+01
 Coeff:     -0.185D-03 0.646D-03-0.135D-03-0.145D-02-0.514D-02 0.587D-02
 Coeff:      0.806D-02-0.166D-02-0.197D-01-0.672D-02 0.276D-01 0.163D-01
 Coeff:     -0.501D-01-0.333D-01 0.711D-01 0.669D-01-0.556D-01-0.202D+00
 Coeff:     -0.538D-01 0.123D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=6.28D-08 MaxDP=5.54D-06 DE=-1.80D-09 OVMax= 2.21D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.92D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  2.58D+00  1.70D+00  1.71D+00  1.11D+00
 E= -2823.60515055682     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 6.82D-07 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055682     IErMin=20 ErrMin= 6.82D-07
 ErrMax= 6.82D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.59D-11 BMatP= 1.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04-0.529D-04-0.607D-03-0.322D-03 0.178D-02 0.970D-03
 Coeff-Com: -0.169D-02-0.291D-02-0.585D-02 0.788D-02 0.175D-01-0.961D-02
 Coeff-Com: -0.280D-01-0.216D-03 0.467D-01 0.342D-01-0.898D-01-0.171D+00
 Coeff-Com:  0.152D+00 0.105D+01
 Coeff:      0.413D-04-0.529D-04-0.607D-03-0.322D-03 0.178D-02 0.970D-03
 Coeff:     -0.169D-02-0.291D-02-0.585D-02 0.788D-02 0.175D-01-0.961D-02
 Coeff:     -0.280D-01-0.216D-03 0.467D-01 0.342D-01-0.898D-01-0.171D+00
 Coeff:      0.152D+00 0.105D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=3.28D-06 DE=-2.77D-10 OVMax= 1.20D-05

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  2.60D+00  1.66D+00  1.82D+00  1.37D+00  1.17D+00
 E= -2823.60515055701     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055701     IErMin=20 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-11 BMatP= 7.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-03 0.198D-03-0.808D-04-0.201D-02-0.676D-03 0.286D-02
 Coeff-Com:  0.613D-02-0.310D-02-0.119D-01-0.168D-03 0.264D-01 0.726D-02
 Coeff-Com: -0.397D-01-0.153D-01 0.485D-01 0.808D-01-0.627D-01-0.528D+00
 Coeff-Com:  0.166D+00 0.133D+01
 Coeff:      0.290D-03 0.198D-03-0.808D-04-0.201D-02-0.676D-03 0.286D-02
 Coeff:      0.613D-02-0.310D-02-0.119D-01-0.168D-03 0.264D-01 0.726D-02
 Coeff:     -0.397D-01-0.153D-01 0.485D-01 0.808D-01-0.627D-01-0.528D+00
 Coeff:      0.166D+00 0.133D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.30D-06 DE=-1.85D-10 OVMax= 1.17D-05

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  2.60D+00  1.69D+00  1.88D+00  1.41D+00  1.67D+00
                    CP:  1.38D+00
 E= -2823.60515055720     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 4.44D-07 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055720     IErMin=20 ErrMin= 4.44D-07
 ErrMax= 4.44D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-11 BMatP= 5.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-03 0.122D-02-0.131D-04-0.924D-04-0.463D-02 0.118D-03
 Coeff-Com:  0.144D-01-0.151D-02-0.219D-01-0.210D-02 0.304D-01 0.100D-01
 Coeff-Com: -0.524D-01-0.455D-01 0.938D-01 0.204D+00-0.301D+00-0.841D+00
 Coeff-Com:  0.941D-01 0.182D+01
 Coeff:     -0.239D-03 0.122D-02-0.131D-04-0.924D-04-0.463D-02 0.118D-03
 Coeff:      0.144D-01-0.151D-02-0.219D-01-0.210D-02 0.304D-01 0.100D-01
 Coeff:     -0.524D-01-0.455D-01 0.938D-01 0.204D+00-0.301D+00-0.841D+00
 Coeff:      0.941D-01 0.182D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.85D-08 MaxDP=5.10D-06 DE=-1.95D-10 OVMax= 1.93D-05

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  2.61D+00  1.68D+00  1.96D+00  1.58D+00  2.23D+00
                    CP:  2.63D+00  1.87D+00
 E= -2823.60515055736     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055736     IErMin=20 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-11 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-03 0.637D-03 0.185D-02-0.122D-02-0.532D-02 0.159D-02
 Coeff-Com:  0.631D-02-0.122D-02-0.160D-01 0.249D-02 0.258D-01-0.293D-02
 Coeff-Com: -0.324D-01-0.228D-01 0.748D-01 0.268D+00-0.358D+00-0.646D+00
 Coeff-Com:  0.385D+00 0.132D+01
 Coeff:     -0.442D-03 0.637D-03 0.185D-02-0.122D-02-0.532D-02 0.159D-02
 Coeff:      0.631D-02-0.122D-02-0.160D-01 0.249D-02 0.258D-01-0.293D-02
 Coeff:     -0.324D-01-0.228D-01 0.748D-01 0.268D+00-0.358D+00-0.646D+00
 Coeff:      0.385D+00 0.132D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=3.26D-06 DE=-1.59D-10 OVMax= 1.23D-05

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  8.34D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  2.61D+00  1.72D+00  1.97D+00  1.53D+00  2.76D+00
                    CP:  2.89D+00  2.93D+00  1.77D+00
 E= -2823.60515055739     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 8.81D-08 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.60515055739     IErMin=20 ErrMin= 8.81D-08
 ErrMax= 8.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-03 0.176D-03 0.338D-03-0.199D-03-0.937D-03 0.138D-02
 Coeff-Com:  0.130D-02-0.436D-02-0.171D-02 0.487D-02 0.525D-02-0.158D-02
 Coeff-Com: -0.239D-01-0.940D-02 0.100D+00 0.127D+00-0.239D+00-0.317D+00
 Coeff-Com:  0.405D+00 0.953D+00
 Coeff:     -0.271D-03 0.176D-03 0.338D-03-0.199D-03-0.937D-03 0.138D-02
 Coeff:      0.130D-02-0.436D-02-0.171D-02 0.487D-02 0.525D-02-0.158D-02
 Coeff:     -0.239D-01-0.940D-02 0.100D+00 0.127D+00-0.239D+00-0.317D+00
 Coeff:      0.405D+00 0.953D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.29D-06 DE=-3.00D-11 OVMax= 4.90D-06

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  5.64D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  2.61D+00  1.73D+00  2.00D+00  1.56D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.27D+00
 E= -2823.60515055735     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 3.11D-08 at cycle  35 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.60515055739     IErMin=20 ErrMin= 3.11D-08
 ErrMax= 3.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.78D-13 BMatP= 2.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03 0.138D-03 0.967D-03-0.720D-03-0.954D-03 0.458D-03
 Coeff-Com:  0.327D-02-0.585D-03-0.661D-02 0.306D-02 0.110D-01-0.544D-02
 Coeff-Com: -0.271D-01-0.175D-01 0.150D+00 0.602D-01-0.260D+00-0.127D+00
 Coeff-Com:  0.335D+00 0.882D+00
 Coeff:     -0.217D-03 0.138D-03 0.967D-03-0.720D-03-0.954D-03 0.458D-03
 Coeff:      0.327D-02-0.585D-03-0.661D-02 0.306D-02 0.110D-01-0.544D-02
 Coeff:     -0.271D-01-0.175D-01 0.150D+00 0.602D-01-0.260D+00-0.127D+00
 Coeff:      0.335D+00 0.882D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.93D-09 MaxDP=4.04D-07 DE= 3.91D-11 OVMax= 1.60D-06

 Error on total polarization charges =  0.00896
 SCF Done:  E(UBHandHLYP) =  -2823.60515056     A.U. after   35 cycles
            NFock= 35  Conv=0.49D-08     -V/T= 2.0013
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7628 S= 0.9187
 <L.S>= 0.000000000000E+00
 KE= 2.819875990719D+03 PE=-1.006845993461D+04 EE= 2.729523243185D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7628,   after     0.8058
 Leave Link  502 at Thu Apr  1 01:05:17 2021, MaxMem=  4294967296 cpu:      8656.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40981211D+02


 **** Warning!!: The largest beta MO coefficient is  0.37232693D+02

 Leave Link  801 at Thu Apr  1 01:05:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 01:05:19 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 01:05:19 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     229
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 01:12:05 2021, MaxMem=  4294967296 cpu:      6399.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 1.16D+02 4.49D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 8.71D+00 4.73D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 3.80D-01 7.73D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 5.07D-03 8.13D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 5.94D-05 7.01D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 7.74D-07 7.05D-05.
     92 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 9.08D-09 7.14D-06.
     49 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 7.68D-11 5.35D-07.
      6 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 5.84D-13 4.71D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 6.31D-15 6.28D-09.
      2 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.24D-15 1.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   710 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      173.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 01:45:29 2021, MaxMem=  4294967296 cpu:     32028.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     229
 Leave Link  701 at Thu Apr  1 01:45:43 2021, MaxMem=  4294967296 cpu:       213.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 01:45:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 01:50:48 2021, MaxMem=  4294967296 cpu:      4852.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.93728993D+00-4.32809565D+00 2.55881312D+00
 Polarizability= 1.83674208D+02-2.59678320D+01 1.74306112D+02
                 2.34884518D+01-3.37850874D+01 1.63432439D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000218591    0.002217294   -0.001218679
      2        6           0.000011698   -0.000754047    0.000066453
      3        7           0.000073632    0.000724895   -0.001520544
      4        1           0.000458711    0.000058834    0.000476057
      5        1           0.000287512    0.000456889   -0.000025225
      6        1           0.001283413    0.000928063    0.000977257
      7        1           0.001007008   -0.000037470    0.001398651
      8        8          -0.000041976   -0.000296386    0.000116412
      9        8           0.000012470    0.000087162    0.000621113
     10        1          -0.000142422   -0.000740268    0.000099462
     11        1           0.000176846    0.000466251   -0.000131609
     12        6           0.016605701    0.013656179   -0.024981217
     13        6          -0.004330046   -0.006092172    0.011088942
     14        7           0.004417686    0.000978218   -0.004542494
     15        1          -0.000912801   -0.000197832    0.000083538
     16        1           0.004215990   -0.002966792   -0.001323719
     17        1           0.000839816   -0.000527888   -0.001200258
     18        1           0.002586781    0.000162941   -0.002126247
     19        1          -0.000474182    0.000053761   -0.000745094
     20        8          -0.007166295   -0.005962992    0.003895871
     21        1           0.000585468   -0.001680623   -0.001124698
     22        8           0.007215221   -0.022554475    0.048877616
     23        1          -0.003095254    0.000403575    0.003121556
     24        8           0.000735201   -0.001311904   -0.001338996
     25        1          -0.000195530    0.000447025    0.000084972
     26        1          -0.000261283   -0.000287923   -0.000345134
     27        8           0.000604309    0.001462339    0.000412234
     28        1           0.000393856    0.001286253    0.000240446
     29        1          -0.000212521   -0.000090794   -0.002668202
     30       29          -0.006624282   -0.001418058    0.004667752
     31       17          -0.017836135    0.021529946   -0.032936214
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.048877616 RMS     0.008292039
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 01:50:48 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.158931562 RMS     0.025324841
 Search for a local minimum.
 Step number   9 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25325D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.79383.
 Iteration  1 RMS(Cart)=  0.17988438 RMS(Int)=  0.02943787
 Iteration  2 RMS(Cart)=  0.18125773 RMS(Int)=  0.01604466
 Iteration  3 RMS(Cart)=  0.10198323 RMS(Int)=  0.00289081
 Iteration  4 RMS(Cart)=  0.00532774 RMS(Int)=  0.00022255
 Iteration  5 RMS(Cart)=  0.00001559 RMS(Int)=  0.00022249
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022249
 ITry= 1 IFail=0 DXMaxC= 1.72D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89403  -0.00070   0.00242   0.00000   0.00242   2.89646
    R2        2.79779  -0.00061  -0.00012   0.00000  -0.00012   2.79766
    R3        2.04499   0.00000   0.00006   0.00000   0.00006   2.04504
    R4        2.04128   0.00023  -0.00056   0.00000  -0.00056   2.04073
    R5        2.54836  -0.00031   0.00169   0.00000   0.00169   2.55005
    R6        2.66250  -0.00053  -0.00148   0.00000  -0.00148   2.66102
    R7        2.06171   0.00030  -0.00192   0.00000  -0.00192   2.05979
    R8        1.91172  -0.00062  -0.00181   0.00000  -0.00181   1.90991
    R9        1.90642   0.00158   0.00090   0.00000   0.00090   1.90733
   R10        3.89046  -0.00336  -0.01628   0.00000  -0.01628   3.87418
   R11        1.80366  -0.00017   0.00000   0.00000   0.00000   1.80366
   R12        2.90230   0.00319   0.01195   0.00000   0.01195   2.91425
   R13        2.60921   0.00089  -0.00866   0.00000  -0.00866   2.60055
   R14        2.56566  -0.02712  -0.01461   0.00000  -0.01461   2.55105
   R15        2.06115   0.00217  -0.00176   0.00000  -0.00176   2.05939
   R16        2.81016   0.00227  -0.00879   0.00000  -0.00879   2.80137
   R17        2.04078  -0.00061  -0.00225   0.00000  -0.00225   2.03853
   R18        2.04178   0.00002   0.00432   0.00000   0.00432   2.04609
   R19        1.91837  -0.00082  -0.00041   0.00000  -0.00041   1.91797
   R20        1.90885   0.00334   0.00421   0.00000   0.00421   1.91307
   R21        1.92099   0.00029   0.00003   0.00000   0.00003   1.92103
   R22        1.81289   0.03884   0.00096   0.00000   0.00096   1.81385
   R23        3.76721   0.03726   0.12457   0.00000   0.12457   3.89178
   R24        1.80781   0.00031   0.00043   0.00000   0.00043   1.80824
   R25        1.80705  -0.00030   0.00033   0.00000   0.00033   1.80739
   R26        3.85084  -0.00195  -0.01159   0.00000  -0.01159   3.83926
   R27        1.80896   0.00031   0.00093   0.00000   0.00093   1.80989
   R28        1.84067   0.00036  -0.00131   0.00000  -0.00131   1.83937
   R29        3.86321  -0.00398   0.01468   0.00000   0.01468   3.87790
   R30        4.25223   0.02452  -0.00742   0.00000  -0.00742   4.24480
    A1        1.93344   0.00018  -0.00946   0.00000  -0.00946   1.92398
    A2        1.88093  -0.00006  -0.00080   0.00000  -0.00080   1.88013
    A3        1.90964   0.00040   0.00246   0.00000   0.00246   1.91209
    A4        1.91999  -0.00070   0.00305   0.00000   0.00305   1.92304
    A5        1.91251   0.00005   0.00362   0.00000   0.00362   1.91613
    A6        1.90693   0.00013   0.00113   0.00000   0.00113   1.90806
    A7        1.92030   0.00002  -0.01809   0.00000  -0.01808   1.90222
    A8        1.87157  -0.00049   0.00104   0.00000   0.00105   1.87262
    A9        1.89362   0.00020   0.00510   0.00000   0.00509   1.89871
   A10        1.97276  -0.00002  -0.00117   0.00000  -0.00115   1.97160
   A11        1.86855   0.00016   0.01252   0.00000   0.01251   1.88106
   A12        1.93614   0.00013   0.00032   0.00000   0.00033   1.93647
   A13        1.87305   0.00080  -0.00237   0.00000  -0.00236   1.87069
   A14        1.87030   0.00052   0.01017   0.00000   0.01015   1.88046
   A15        2.10627   0.00036  -0.02437   0.00000  -0.02437   2.08190
   A16        1.82090  -0.00048  -0.00199   0.00000  -0.00198   1.81892
   A17        1.88903  -0.00036   0.00997   0.00000   0.01001   1.89903
   A18        1.88433  -0.00095   0.01100   0.00000   0.01099   1.89531
   A19        1.94432  -0.00023  -0.00258   0.00000  -0.00258   1.94174
   A20        1.90361   0.01037   0.02467   0.00000   0.02475   1.92836
   A21        1.90161   0.02442  -0.06657   0.00000  -0.06657   1.83504
   A22        1.89910   0.00637   0.01421   0.00000   0.01422   1.91332
   A23        2.03370  -0.00591  -0.01148   0.00000  -0.01141   2.02229
   A24        1.89245  -0.01428  -0.00390   0.00000  -0.00381   1.88864
   A25        1.82882  -0.02177   0.04499   0.00000   0.04490   1.87372
   A26        1.82872   0.02022   0.05849   0.00000   0.05848   1.88721
   A27        1.96362  -0.00674  -0.01770   0.00000  -0.01754   1.94608
   A28        1.90715  -0.00231  -0.01020   0.00000  -0.01032   1.89683
   A29        1.89800  -0.00421   0.00327   0.00000   0.00330   1.90131
   A30        1.93057  -0.01009  -0.03409   0.00000  -0.03412   1.89646
   A31        1.93330   0.00355   0.00139   0.00000   0.00146   1.93476
   A32        1.93769   0.00177   0.01733   0.00000   0.01734   1.95503
   A33        1.96595  -0.00073  -0.03368   0.00000  -0.03368   1.93227
   A34        1.91791  -0.00085   0.00500   0.00000   0.00504   1.92295
   A35        1.87317  -0.00065   0.00591   0.00000   0.00588   1.87905
   A36        1.87628   0.00011   0.00395   0.00000   0.00400   1.88028
   A37        1.88978   0.00037   0.00233   0.00000   0.00237   1.89214
   A38        1.92742   0.15893   0.00017   0.00000   0.00017   1.92759
   A39        2.63795   0.13943   0.15659   0.00000   0.15659   2.79454
   A40        1.87298   0.00004   0.00169   0.00000   0.00169   1.87467
   A41        1.94343   0.00062   0.00354   0.00000   0.00354   1.94697
   A42        2.17613  -0.00040  -0.01104   0.00000  -0.01104   2.16509
   A43        1.89994  -0.00545  -0.10123   0.00000  -0.10197   1.79797
   A44        2.13863  -0.06069   0.05312   0.00000   0.05388   2.19250
   A45        1.57022   0.11520   0.12267   0.00000   0.12328   1.69350
   A46        1.87196   0.00779   0.00717   0.00000   0.00732   1.87929
   A47        2.03852  -0.05432  -0.06790   0.00000  -0.06827   1.97025
   A48        1.94149  -0.00030  -0.01831   0.00000  -0.01682   1.92466
   A49        1.58358  -0.00515  -0.00859   0.00000  -0.00884   1.57474
   A50        1.49169   0.01577   0.03282   0.00000   0.03269   1.52438
   A51        1.55440   0.00890  -0.00230   0.00000  -0.00243   1.55197
   A52        1.64477  -0.02220  -0.01994   0.00000  -0.01995   1.62482
   A53        3.13646  -0.00643   0.01288   0.00000   0.01274   3.14920
   A54        3.19917  -0.01330  -0.02224   0.00000  -0.02238   3.17679
   A55        3.07595  -0.01920  -0.03441   0.00000  -0.03446   3.04149
   A56        3.27680   0.00118  -0.06039   0.00000  -0.06026   3.21654
    D1       -1.28524  -0.00045   0.02253   0.00000   0.02254  -1.26270
    D2        0.86675  -0.00077   0.01094   0.00000   0.01094   0.87769
    D3        2.95907  -0.00078   0.01475   0.00000   0.01475   2.97381
    D4        2.89676   0.00034   0.02488   0.00000   0.02489   2.92165
    D5       -1.23443   0.00002   0.01329   0.00000   0.01328  -1.22115
    D6        0.85788   0.00001   0.01709   0.00000   0.01709   0.87498
    D7        0.82509  -0.00001   0.02261   0.00000   0.02262   0.84771
    D8        2.97708  -0.00033   0.01102   0.00000   0.01102   2.98810
    D9       -1.21379  -0.00034   0.01483   0.00000   0.01483  -1.19896
   D10       -1.24268   0.00062  -0.01878   0.00000  -0.01876  -1.26144
   D11        3.09327   0.00056  -0.02007   0.00000  -0.02007   3.07320
   D12        0.92986   0.00114  -0.02576   0.00000  -0.02577   0.90408
   D13        0.83509   0.00021  -0.02375   0.00000  -0.02373   0.81136
   D14       -1.11215   0.00016  -0.02504   0.00000  -0.02504  -1.13719
   D15        3.00762   0.00073  -0.03073   0.00000  -0.03074   2.97688
   D16        2.93188  -0.00003  -0.01814   0.00000  -0.01813   2.91375
   D17        0.98464  -0.00009  -0.01943   0.00000  -0.01943   0.96521
   D18       -1.17877   0.00049  -0.02512   0.00000  -0.02514  -1.20391
   D19        2.64820   0.00039   0.00783   0.00000   0.00783   2.65603
   D20       -1.51566   0.00007  -0.01473   0.00000  -0.01473  -1.53039
   D21        0.58326   0.00037   0.00086   0.00000   0.00086   0.58412
   D22        1.37535  -0.00023   0.04102   0.00000   0.04107   1.41642
   D23       -1.63509   0.00056  -0.01898   0.00000  -0.01903  -1.65412
   D24       -2.74282   0.00084   0.02770   0.00000   0.02777  -2.71505
   D25        0.52992   0.00163  -0.03230   0.00000  -0.03233   0.49759
   D26       -0.78142  -0.00035   0.03589   0.00000   0.03593  -0.74549
   D27        2.49132   0.00043  -0.02411   0.00000  -0.02417   2.46715
   D28       -0.93683   0.01054   0.04129   0.00000   0.04132  -0.89551
   D29       -2.99591   0.00677   0.01064   0.00000   0.01062  -2.98530
   D30        1.13230   0.00857   0.02781   0.00000   0.02782   1.16012
   D31        3.10901  -0.00662   0.08463   0.00000   0.08470  -3.08948
   D32        1.04993  -0.01039   0.05398   0.00000   0.05399   1.10392
   D33       -1.10505  -0.00859   0.07115   0.00000   0.07120  -1.03385
   D34        1.12451   0.00295   0.05993   0.00000   0.05991   1.18442
   D35       -0.93457  -0.00082   0.02928   0.00000   0.02920  -0.90537
   D36       -3.08955   0.00098   0.04646   0.00000   0.04641  -3.04314
   D37       -1.52129   0.02174   0.04160   0.00000   0.04160  -1.47969
   D38        0.63980   0.05881  -0.03542   0.00000  -0.03542   0.60438
   D39        2.69638   0.01641   0.01230   0.00000   0.01230   2.70867
   D40       -1.21126   0.00059  -0.01916   0.00000  -0.01904  -1.23030
   D41        2.97065   0.00068  -0.01540   0.00000  -0.01533   2.95532
   D42        0.86208   0.00130   0.00028   0.00000   0.00037   0.86245
   D43        0.89194   0.00167  -0.00449   0.00000  -0.00450   0.88744
   D44       -1.20933   0.00176  -0.00073   0.00000  -0.00079  -1.21012
   D45        2.96528   0.00238   0.01495   0.00000   0.01491   2.98019
   D46        3.01871  -0.00307  -0.02166   0.00000  -0.02170   2.99701
   D47        0.91744  -0.00298  -0.01791   0.00000  -0.01798   0.89946
   D48       -1.19113  -0.00236  -0.00223   0.00000  -0.00228  -1.19342
   D49       -1.24434   0.05574   0.36064   0.00000   0.36064  -0.88371
   D50        2.42597   0.05340   0.07578   0.00000   0.07606   2.50203
   D51       -1.65572   0.00536   0.02555   0.00000   0.02652  -1.62920
   D52        0.35881   0.06796   0.12840   0.00000   0.12715   0.48597
   D53        3.13134   0.01012   0.01749   0.00000   0.01741  -3.13444
   D54       -0.07582  -0.00980  -0.01627   0.00000  -0.01619  -0.09201
   D55        0.84094   0.00972   0.02261   0.00000   0.02254   0.86348
   D56       -2.36621  -0.01020  -0.01114   0.00000  -0.01107  -2.37728
   D57       -1.61765   0.03540  -0.10089   0.00000  -0.10054  -1.71819
   D58        1.58958   0.05460  -0.06648   0.00000  -0.06607   1.52351
   D59        2.72450  -0.01018  -0.03292   0.00000  -0.03330   2.69120
   D60       -0.35145   0.00903   0.00149   0.00000   0.00116  -0.35029
   D61        0.56792   0.02288   0.02051   0.00000   0.02046   0.58837
   D62       -2.50803   0.04208   0.05492   0.00000   0.05492  -2.45311
         Item               Value     Threshold  Converged?
 Maximum Force            0.158932     0.000450     NO 
 RMS     Force            0.025325     0.000300     NO 
 Maximum Displacement     1.720823     0.001800     NO 
 RMS     Displacement     0.427508     0.001200     NO 
 Predicted change in Energy=-7.863132D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 01:50:49 2021, MaxMem=  4294967296 cpu:        21.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.114353   -0.734962    1.064125
      2          6           0       -3.441780   -0.898086   -0.424321
      3          7           0       -1.648635   -0.756702    1.271393
      4          1           0       -3.578776   -1.555411    1.595453
      5          1           0       -3.520537    0.198943    1.423338
      6          1           0       -1.341261   -1.709140    1.130476
      7          1           0       -1.473758   -0.582022    2.249974
      8          8           0       -3.119972    0.241109   -1.072111
      9          8           0       -2.724557   -2.016611   -0.890560
     10          1           0       -4.515565   -1.050691   -0.532884
     11          1           0       -3.169183   -2.430389   -1.626824
     12          6           0        2.687041   -0.687091    0.847917
     13          6           0        3.668617    0.147306    0.000258
     14          7           0        4.791316   -0.732072   -0.404476
     15          1           0        4.061788    0.982547    0.558365
     16          1           0        3.155602    0.486448   -0.890886
     17          1           0        5.389065   -0.971366    0.380092
     18          1           0        5.367528   -0.278687   -1.102528
     19          1           0        4.433780   -1.598958   -0.797004
     20          8           0        2.353110   -1.850194    0.192578
     21          1           0        1.629389   -1.694773   -0.418473
     22          8           0        1.662940    0.147623    1.125139
     23          1           0        3.155719   -0.952482    1.795299
     24          8           0       -0.886755    2.029117    1.420391
     25          1           0       -0.448972    2.836116    1.150727
     26          1           0       -0.824136    1.974194    2.373185
     27          8           0       -0.196171   -1.071843   -1.139990
     28          1           0        0.010225   -0.784804   -2.030103
     29          1           0       -1.003321   -1.614047   -1.184008
     30         29           0       -0.460334    0.492272    0.161874
     31         17           0        0.653064    1.933684   -1.152785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532739   0.000000
     3  N    1.480460   2.472003   0.000000
     4  H    1.082190   2.128457   2.113858   0.000000
     5  H    1.079906   2.150237   2.107216   1.763739   0.000000
     6  H    2.024174   2.736308   1.010680   2.290483   2.911322
     7  H    2.030069   3.335394   1.009314   2.409769   2.341482
     8  O    2.348670   1.349428   2.941508   3.248674   2.527745
     9  O    2.369675   1.408149   2.723787   2.668830   3.300967
    10  H    2.147910   1.089995   3.400166   2.379524   2.525563
    11  H    3.180988   1.966793   3.675997   3.363988   4.042317
    12  C    5.805618   6.263030   4.356864   6.369713   6.296839
    13  C    6.922348   7.199365   5.541317   7.613712   7.328831
    14  N    8.040920   8.234793   6.654481   8.645001   8.561226
    15  H    7.396123   7.797819   6.011849   8.117574   7.671627
    16  H    6.680288   6.757223   5.413092   7.463439   7.071713
    17  H    8.534162   8.867709   7.097163   9.068649   9.046491
    18  H    8.766121   8.857061   7.422301   9.431091   9.252342
    19  H    7.822059   7.915463   6.479463   8.362225   8.451836
    20  O    5.647698   5.904898   4.286436   6.102641   6.341408
    21  H    5.061860   5.133371   3.805400   5.585723   5.787933
    22  O    4.858519   5.436220   3.435946   5.531465   5.192301
    23  H    6.316307   6.961082   4.836799   6.764384   6.785023
    24  O    3.567808   4.301120   2.891963   4.486253   3.207234
    25  H    4.456944   5.038048   3.789735   5.411004   4.057525
    26  H    3.781304   4.788329   3.058028   4.544340   3.365160
    27  O    3.672520   3.328115   2.832620   4.377043   4.385996
    28  H    4.397695   3.808898   3.694926   5.159401   5.035900
    29  H    3.206766   2.652509   2.679639   3.789698   4.052353
    30  Cu   3.060062   3.341517   2.050129   3.996603   3.322977
    31  Cl   5.121503   5.031633   4.290995   6.134743   5.202373
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.594122   0.000000
     8  O    3.437830   3.797869   0.000000
     9  O    2.468326   3.672260   2.299263   0.000000
    10  H    3.643697   4.149281   1.976661   2.066069   0.000000
    11  H    3.385883   4.617411   2.728924   0.954458   2.216532
    12  C    4.165529   4.391930   6.186232   5.837406   7.342775
    13  C    5.461013   5.660138   6.873407   6.807993   8.288563
    14  N    6.396815   6.805863   7.998831   7.640332   9.313219
    15  H    6.063450   5.995973   7.401748   7.559683   8.882334
    16  H    5.397062   5.695402   6.282982   6.390741   7.831843
    17  H    6.812098   7.123650   8.716806   8.278766   9.946935
    18  H    7.213900   7.624597   8.503457   8.279321   9.929552
    19  H    6.089205   6.724377   7.779505   7.171121   8.970013
    20  O    3.814174   4.526153   5.993965   5.194572   6.952999
    21  H    3.350255   4.241267   5.170233   4.391274   6.179675
    22  O    3.531687   3.411233   5.264304   5.291226   6.508373
    23  H    4.608400   4.666480   7.002214   6.551630   8.017399
    24  O    3.776929   2.801932   3.794312   5.008585   5.144780
    25  H    4.632055   3.733925   4.336970   5.735337   5.871881
    26  H    3.921568   2.640347   4.488264   5.494557   5.587649
    27  O    2.621525   3.655682   3.205786   2.710634   4.361902
    28  H    3.559518   4.534576   3.430507   3.208572   4.774425
    29  H    2.340958   3.616437   2.816795   1.791877   3.616240
    30  Cu   2.561335   2.557596   2.942699   3.539607   4.394123
    31  Cl   4.739281   4.736129   4.136076   5.204029   6.000458
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.592327   0.000000
    13  C    7.486482   1.542153   0.000000
    14  N    8.230915   2.449180   1.482419   0.000000
    15  H    8.289157   2.182077   1.078746   2.097424   0.000000
    16  H    7.003745   2.149460   1.082747   2.096890   1.779780
    17  H    8.910672   2.756920   2.087017   1.014944   2.368801
    18  H    8.819305   3.340066   2.069760   1.012351   2.460535
    19  H    7.693174   2.566781   2.066528   1.016564   2.939314
    20  O    5.843164   1.376149   2.399490   2.748003   3.328333
    21  H    5.002753   1.933337   2.779756   3.305264   3.746841
    22  O    6.129343   1.349957   2.299587   3.591702   2.602461
    23  H    7.341629   1.089782   2.166742   2.750048   2.468867
    24  O    5.863633   4.525211   5.129270   6.572275   5.130933
    25  H    6.546022   4.726443   5.050527   6.527729   4.912593
    26  H    6.395285   4.662322   5.399364   6.824410   5.305581
    27  O    3.304762   3.523168   4.209879   5.052866   5.023459
    28  H    3.602668   3.931652   4.286611   5.050176   5.122388
    29  H    2.356577   4.313552   5.131458   5.912983   5.952604
    30  Cu   4.367980   3.430382   4.146488   5.422140   4.565869
    31  Cl   5.820603   3.874059   3.689745   4.979091   3.930916
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.954482   0.000000
    18  H    2.350073   1.636591   0.000000
    19  H    2.447748   1.640731   1.645705   0.000000
    20  O    2.697737   3.166153   3.637809   2.317667   0.000000
    21  H    2.703742   3.911034   4.055480   2.831444   0.959849
    22  O    2.531244   3.961217   4.343756   3.797728   2.310255
    23  H    3.047312   2.644050   3.707223   2.961656   2.004691
    24  O    4.905352   7.033565   7.127913   6.810864   5.201279
    25  H    4.762571   7.012380   6.972147   6.877849   5.543574
    26  H    5.357785   7.159093   7.449346   7.103745   5.429170
    27  O    3.704687   5.789267   5.620075   4.672466   2.980000
    28  H    3.578728   5.897099   5.460517   4.663820   3.400658
    29  H    4.668473   6.612265   6.509804   5.450878   3.635434
    30  Cu   3.766076   6.033683   6.013075   5.407868   3.661087
    31  Cl   2.902719   5.763570   5.208002   5.186516   4.360951
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.403806   0.000000
    23  H    2.789528   1.971734   0.000000
    24  O    4.855899   3.182473   5.037071   0.000000
    25  H    5.225985   3.418892   5.269037   0.956880   0.000000
    26  H    5.222495   3.328592   4.973795   0.956427   1.542096
    27  O    2.059441   3.173988   4.457055   4.080247   4.536897
    28  H    2.459083   3.681907   4.955396   4.541876   4.841446
    29  H    2.742940   3.942662   5.158639   4.479858   5.055911
    30  Cu   3.080083   2.356895   4.222704   2.031648   2.543927
    31  Cl   3.828593   3.065747   4.825395   3.000231   2.708327
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.692023   0.000000
    28  H    5.262810   0.957753   0.000000
    29  H    5.055809   0.973352   1.559101   0.000000
    30  Cu   2.686697   2.052094   2.580138   2.557892   0.000000
    31  Cl   3.823117   3.123229   2.927987   3.915480   2.246253
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.148324   -0.495806    1.119924
      2          6           0       -3.489363   -0.775150   -0.348050
      3          7           0       -1.683137   -0.551042    1.324710
      4          1           0       -3.638085   -1.250533    1.721303
      5          1           0       -3.519814    0.479297    1.398075
      6          1           0       -1.409846   -1.522292    1.265880
      7          1           0       -1.496941   -0.298828    2.284102
      8          8           0       -3.131682    0.291896   -1.092653
      9          8           0       -2.814033   -1.954227   -0.717633
     10          1           0       -4.568383   -0.898748   -0.440392
     11          1           0       -3.276801   -2.414118   -1.414293
     12          6           0        2.649955   -0.670537    0.886198
     13          6           0        3.655304    0.052622   -0.032797
     14          7           0        4.744512   -0.897282   -0.362764
     15          1           0        4.080331    0.918578    0.450076
     16          1           0        3.149526    0.331414   -0.948659
     17          1           0        5.337860   -1.088832    0.438084
     18          1           0        5.332315   -0.526335   -1.098794
     19          1           0        4.354903   -1.781710   -0.678031
     20          8           0        2.272198   -1.873399    0.334648
     21          1           0        1.550989   -1.745961   -0.285777
     22          8           0        1.657034    0.220433    1.092750
     23          1           0        3.114297   -0.869490    1.851823
     24          8           0       -0.824034    2.208762    1.230531
     25          1           0       -0.359933    2.973610    0.891063
     26          1           0       -0.758151    2.234089    2.184350
     27          8           0       -0.255723   -1.123884   -1.053962
     28          1           0       -0.044343   -0.922143   -1.966053
     29          1           0       -1.081470   -1.639181   -1.048982
     30         29           0       -0.458207    0.555036    0.108500
     31         17           0        0.697436    1.837646   -1.328529
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7662536      0.2919612      0.2631814
 Leave Link  202 at Thu Apr  1 01:50:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1686.3324805693 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2350
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       7.19%
 GePol: Cavity surface area                          =    308.390 Ang**2
 GePol: Cavity volume                                =    322.415 Ang**3
 Leave Link  301 at Thu Apr  1 01:50:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.60D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   487   487   487   487 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 01:50:53 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 01:50:53 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999838    0.017940    0.000835    0.001232 Ang=   2.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.003131    0.002837   -0.002269 Ang=   0.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.06D-01
 Max alpha theta= 35.452 degrees.
 Max  beta theta= 18.732 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Leave Link  401 at Thu Apr  1 01:50:56 2021, MaxMem=  4294967296 cpu:        35.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16567500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2347.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.61D-15 for   1859   1175.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2347.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.04D-10 for   1228   1217.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.99D-15 for    131.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.48D-15 for   2104    436.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2229.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.40D-16 for   1866    121.
 E= -2823.63370252338    
 DIIS: error= 1.92D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.63370252338     IErMin= 1 ErrMin= 1.92D-03
 ErrMax= 1.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   324.778 Goal=   None    Shift=    0.000
 Gap=   325.137 Goal=   None    Shift=    0.000
 GapD=  324.778 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.33D-03 MaxDP=1.34D-01              OVMax= 2.29D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.33D-03    CP:  1.01D+00
 E= -2823.63860362245     Delta-E=       -0.004901099078 Rises=F Damp=F
 DIIS: error= 7.68D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.63860362245     IErMin= 2 ErrMin= 7.68D-04
 ErrMax= 7.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 1.87D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03
 Coeff-Com:  0.153D+00 0.847D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.152D+00 0.848D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.08D-02 DE=-4.90D-03 OVMax= 6.89D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  1.01D+00  1.06D+00
 E= -2823.63892021842     Delta-E=       -0.000316595969 Rises=F Damp=F
 DIIS: error= 5.40D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.63892021842     IErMin= 3 ErrMin= 5.40D-04
 ErrMax= 5.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 2.55D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03
 Coeff-Com: -0.354D-01 0.426D+00 0.610D+00
 Coeff-En:   0.000D+00 0.241D+00 0.759D+00
 Coeff:     -0.352D-01 0.425D+00 0.610D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=4.72D-05 MaxDP=3.35D-03 DE=-3.17D-04 OVMax= 3.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.17D-05    CP:  1.01D+00  1.09D+00  7.98D-01
 E= -2823.63917302702     Delta-E=       -0.000252808592 Rises=F Damp=F
 DIIS: error= 1.91D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.63917302702     IErMin= 4 ErrMin= 1.91D-04
 ErrMax= 1.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 1.43D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
 Coeff-Com: -0.198D-01 0.166D+00 0.270D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.198D-01 0.166D+00 0.270D+00 0.584D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=5.66D-04 DE=-2.53D-04 OVMax= 1.09D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.77D-06    CP:  1.01D+00  1.09D+00  8.07D-01  1.17D+00
 E= -2823.63918624866     Delta-E=       -0.000013221645 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.63918624866     IErMin= 5 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 5.65D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.288D-02-0.686D-01-0.831D-01 0.313D+00 0.836D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.288D-02-0.685D-01-0.830D-01 0.312D+00 0.836D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=8.39D-04 DE=-1.32D-05 OVMax= 1.59D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.94D-06    CP:  1.01D+00  1.09D+00  8.34D-01  1.40D+00  1.46D+00
 E= -2823.63919692301     Delta-E=       -0.000010674346 Rises=F Damp=F
 DIIS: error= 6.31D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.63919692301     IErMin= 6 ErrMin= 6.31D-05
 ErrMax= 6.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 1.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-02-0.675D-01-0.101D+00-0.503D-01 0.302D+00 0.910D+00
 Coeff:      0.635D-02-0.675D-01-0.101D+00-0.503D-01 0.302D+00 0.910D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=7.70D-06 MaxDP=8.20D-04 DE=-1.07D-05 OVMax= 1.22D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  1.01D+00  1.09D+00  8.49D-01  1.51D+00  1.77D+00
                    CP:  1.67D+00
 E= -2823.63920152801     Delta-E=       -0.000004605008 Rises=F Damp=F
 DIIS: error= 3.69D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.63920152801     IErMin= 7 ErrMin= 3.69D-05
 ErrMax= 3.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.904D-04 0.150D-01 0.136D-01-0.149D+00-0.283D+00 0.194D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.904D-04 0.150D-01 0.136D-01-0.149D+00-0.283D+00 0.194D+00
 Coeff:      0.121D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=5.52D-04 DE=-4.61D-06 OVMax= 1.14D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.01D+00  1.08D+00  8.50D-01  1.58D+00  2.08D+00
                    CP:  2.19D+00  1.53D+00
 E= -2823.63920345239     Delta-E=       -0.000001924376 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.63920345239     IErMin= 8 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-03 0.154D-01 0.202D-01-0.332D-01-0.139D+00-0.939D-01
 Coeff-Com:  0.369D+00 0.863D+00
 Coeff:     -0.983D-03 0.154D-01 0.202D-01-0.332D-01-0.139D+00-0.939D-01
 Coeff:      0.369D+00 0.863D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=1.46D-04 DE=-1.92D-06 OVMax= 2.97D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.77D-07    CP:  1.01D+00  1.08D+00  8.48D-01  1.58D+00  2.14D+00
                    CP:  2.30D+00  1.71D+00  1.36D+00
 E= -2823.63920369551     Delta-E=       -0.000000243125 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.63920369551     IErMin= 9 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 2.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-03 0.205D-02 0.389D-02 0.228D-01 0.118D-01-0.696D-01
 Coeff-Com: -0.130D+00 0.285D+00 0.875D+00
 Coeff:     -0.338D-03 0.205D-02 0.389D-02 0.228D-01 0.118D-01-0.696D-01
 Coeff:     -0.130D+00 0.285D+00 0.875D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.95D-07 MaxDP=7.18D-05 DE=-2.43D-07 OVMax= 2.12D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.01D+00  1.08D+00  8.48D-01  1.57D+00  2.13D+00
                    CP:  2.31D+00  1.78D+00  1.61D+00  1.40D+00
 E= -2823.63920378928     Delta-E=       -0.000000093766 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.63920378928     IErMin=10 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 7.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.385D-02-0.511D-02 0.894D-02 0.342D-01 0.248D-01
 Coeff-Com: -0.979D-01-0.221D+00 0.245D-01 0.124D+01
 Coeff:      0.229D-03-0.385D-02-0.511D-02 0.894D-02 0.342D-01 0.248D-01
 Coeff:     -0.979D-01-0.221D+00 0.245D-01 0.124D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=7.86D-07 MaxDP=7.44D-05 DE=-9.38D-08 OVMax= 2.57D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.35D-07    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.12D+00
                    CP:  2.29D+00  1.82D+00  1.79D+00  1.84D+00  1.73D+00
 E= -2823.63920387058     Delta-E=       -0.000000081302 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.63920387058     IErMin=11 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 3.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.976D-03-0.187D-02-0.117D-01-0.923D-02 0.364D-01
 Coeff-Com:  0.670D-01-0.131D+00-0.443D+00-0.687D-01 0.156D+01
 Coeff:      0.169D-03-0.976D-03-0.187D-02-0.117D-01-0.923D-02 0.364D-01
 Coeff:      0.670D-01-0.131D+00-0.443D+00-0.687D-01 0.156D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.35D-07 MaxDP=9.86D-05 DE=-8.13D-08 OVMax= 3.44D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.13D+00
                    CP:  2.29D+00  1.84D+00  1.90D+00  2.20D+00  2.83D+00
                    CP:  2.31D+00
 E= -2823.63920395492     Delta-E=       -0.000000084334 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.63920395492     IErMin=12 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-03 0.499D-02 0.647D-02-0.159D-01-0.501D-01-0.174D-01
 Coeff-Com:  0.155D+00 0.234D+00-0.201D+00-0.160D+01 0.665D+00 0.182D+01
 Coeff:     -0.261D-03 0.499D-02 0.647D-02-0.159D-01-0.501D-01-0.174D-01
 Coeff:      0.155D+00 0.234D+00-0.201D+00-0.160D+01 0.665D+00 0.182D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.72D-04 DE=-8.43D-08 OVMax= 6.01D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.65D-07    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.14D+00
                    CP:  2.30D+00  1.90D+00  2.02D+00  2.70D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2823.63920404232     Delta-E=       -0.000000087404 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.63920404232     IErMin=13 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-04 0.540D-04 0.251D-03 0.588D-02 0.866D-02-0.156D-01
 Coeff-Com: -0.375D-01 0.433D-01 0.206D+00 0.836D-01-0.706D+00-0.300D-01
 Coeff-Com:  0.144D+01
 Coeff:     -0.512D-04 0.540D-04 0.251D-03 0.588D-02 0.866D-02-0.156D-01
 Coeff:     -0.375D-01 0.433D-01 0.206D+00 0.836D-01-0.706D+00-0.300D-01
 Coeff:      0.144D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=7.11D-07 MaxDP=8.56D-05 DE=-8.74D-08 OVMax= 2.99D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.15D+00
                    CP:  2.30D+00  1.93D+00  2.06D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.60D+00
 E= -2823.63920405698     Delta-E=       -0.000000014659 Rises=F Damp=F
 DIIS: error= 6.68D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.63920405698     IErMin=14 ErrMin= 6.68D-07
 ErrMax= 6.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 2.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.572D-03-0.690D-03 0.367D-02 0.900D-02-0.302D-02
 Coeff-Com: -0.307D-01-0.138D-01 0.889D-01 0.210D+00-0.300D+00-0.219D+00
 Coeff-Com:  0.465D+00 0.792D+00
 Coeff:      0.130D-04-0.572D-03-0.690D-03 0.367D-02 0.900D-02-0.302D-02
 Coeff:     -0.307D-01-0.138D-01 0.889D-01 0.210D+00-0.300D+00-0.219D+00
 Coeff:      0.465D+00 0.792D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.07D-05 DE=-1.47D-08 OVMax= 3.64D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.23D-08    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.93D+00  2.06D+00  2.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00  1.16D+00
 E= -2823.63920405748     Delta-E=       -0.000000000496 Rises=F Damp=F
 DIIS: error= 4.47D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.63920405748     IErMin=15 ErrMin= 4.47D-07
 ErrMax= 4.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 3.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.205D-03-0.277D-03 0.174D-03 0.163D-02 0.162D-02
 Coeff-Com: -0.418D-02-0.116D-01-0.480D-02 0.540D-01 0.214D-01-0.671D-01
 Coeff-Com: -0.912D-01 0.265D+00 0.836D+00
 Coeff:      0.134D-04-0.205D-03-0.277D-03 0.174D-03 0.163D-02 0.162D-02
 Coeff:     -0.418D-02-0.116D-01-0.480D-02 0.540D-01 0.214D-01-0.671D-01
 Coeff:     -0.912D-01 0.265D+00 0.836D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=2.04D-06 DE=-4.96D-10 OVMax= 1.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.93D+00  2.06D+00  2.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  1.20D+00  1.45D+00
 E= -2823.63920405769     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.63920405769     IErMin=16 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-11 BMatP= 1.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-05 0.170D-03 0.203D-03-0.114D-02-0.275D-02 0.105D-02
 Coeff-Com:  0.938D-02 0.468D-02-0.265D-01-0.669D-01 0.897D-01 0.704D-01
 Coeff-Com: -0.141D+00-0.227D+00 0.124D-01 0.128D+01
 Coeff:     -0.337D-05 0.170D-03 0.203D-03-0.114D-02-0.275D-02 0.105D-02
 Coeff:      0.938D-02 0.468D-02-0.265D-01-0.669D-01 0.897D-01 0.704D-01
 Coeff:     -0.141D+00-0.227D+00 0.124D-01 0.128D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.96D-08 MaxDP=2.76D-06 DE=-2.16D-10 OVMax= 1.33D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.94D+00  2.07D+00  2.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.22D+00  1.87D+00
                    CP:  2.25D+00
 E= -2823.63920405799     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.63920405799     IErMin=17 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 8.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.186D-03 0.237D-03-0.299D-03-0.174D-02-0.838D-03
 Coeff-Com:  0.466D-02 0.939D-02-0.270D-03-0.539D-01-0.405D-02 0.666D-01
 Coeff-Com:  0.475D-01-0.212D+00-0.614D+00-0.555D-02 0.176D+01
 Coeff:     -0.109D-04 0.186D-03 0.237D-03-0.299D-03-0.174D-02-0.838D-03
 Coeff:      0.466D-02 0.939D-02-0.270D-03-0.539D-01-0.405D-02 0.666D-01
 Coeff:      0.475D-01-0.212D+00-0.614D+00-0.555D-02 0.176D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=6.68D-08 MaxDP=4.99D-06 DE=-2.97D-10 OVMax= 2.26D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.01D+00  1.08D+00  8.47D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.94D+00  2.07D+00  2.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.26D+00  2.55D+00
                    CP:  3.00D+00  2.73D+00
 E= -2823.63920405829     Delta-E=       -0.000000000305 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.63920405829     IErMin=18 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 6.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-05-0.166D-03-0.203D-03 0.115D-02 0.262D-02-0.110D-02
 Coeff-Com: -0.948D-02-0.410D-02 0.284D-01 0.611D-01-0.903D-01-0.644D-01
 Coeff-Com:  0.145D+00 0.214D+00-0.537D-01-0.135D+01 0.706D-01 0.205D+01
 Coeff:      0.347D-05-0.166D-03-0.203D-03 0.115D-02 0.262D-02-0.110D-02
 Coeff:     -0.948D-02-0.410D-02 0.284D-01 0.611D-01-0.903D-01-0.644D-01
 Coeff:      0.145D+00 0.214D+00-0.537D-01-0.135D+01 0.706D-01 0.205D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=8.23D-06 DE=-3.05D-10 OVMax= 3.58D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.75D-08    CP:  1.01D+00  1.08D+00  8.48D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.94D+00  2.07D+00  2.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.63920405870     Delta-E=       -0.000000000410 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.63920405870     IErMin=19 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 3.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-05-0.118D-03-0.148D-03 0.428D-03 0.126D-02 0.198D-03
 Coeff-Com: -0.427D-02-0.498D-02 0.738D-02 0.361D-01-0.193D-01-0.447D-01
 Coeff-Com:  0.191D-01 0.142D+00 0.245D+00-0.373D+00-0.759D+00 0.637D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.515D-05-0.118D-03-0.148D-03 0.428D-03 0.126D-02 0.198D-03
 Coeff:     -0.427D-02-0.498D-02 0.738D-02 0.361D-01-0.193D-01-0.447D-01
 Coeff:      0.191D-01 0.142D+00 0.245D+00-0.373D+00-0.759D+00 0.637D+00
 Coeff:      0.112D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.87D-08 MaxDP=4.60D-06 DE=-4.10D-10 OVMax= 1.99D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.01D+00  1.08D+00  8.48D-01  1.57D+00  2.15D+00
                    CP:  2.31D+00  1.94D+00  2.08D+00  2.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2823.63920405883     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405883     IErMin=20 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-06 0.342D-04 0.415D-04-0.365D-03-0.784D-03 0.641D-03
 Coeff-Com:  0.291D-02-0.585D-04-0.104D-01-0.162D-01 0.355D-01 0.139D-01
 Coeff-Com: -0.586D-01-0.487D-01 0.110D+00 0.483D+00-0.308D+00-0.692D+00
 Coeff-Com:  0.397D+00 0.109D+01
 Coeff:      0.293D-06 0.342D-04 0.415D-04-0.365D-03-0.784D-03 0.641D-03
 Coeff:      0.291D-02-0.585D-04-0.104D-01-0.162D-01 0.355D-01 0.139D-01
 Coeff:     -0.586D-01-0.487D-01 0.110D+00 0.483D+00-0.308D+00-0.692D+00
 Coeff:      0.397D+00 0.109D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=2.89D-06 DE=-1.30D-10 OVMax= 1.29D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.63920405891     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405891     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 9.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04 0.373D-04-0.195D-03-0.395D-03 0.628D-05 0.170D-02
 Coeff-Com:  0.135D-02-0.312D-02-0.135D-01 0.845D-02 0.177D-01-0.103D-01
 Coeff-Com: -0.588D-01-0.104D+00 0.163D+00 0.340D+00-0.307D+00-0.477D+00
 Coeff-Com:  0.374D-01 0.140D+01
 Coeff:      0.319D-04 0.373D-04-0.195D-03-0.395D-03 0.628D-05 0.170D-02
 Coeff:      0.135D-02-0.312D-02-0.135D-01 0.845D-02 0.177D-01-0.103D-01
 Coeff:     -0.588D-01-0.104D+00 0.163D+00 0.340D+00-0.307D+00-0.477D+00
 Coeff:      0.374D-01 0.140D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.24D-06 DE=-7.28D-11 OVMax= 1.01D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.00D+00
 E= -2823.63920405890     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 7.96D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.63920405891     IErMin=20 ErrMin= 7.96D-08
 ErrMax= 7.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 6.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.113D-03 0.190D-03-0.314D-03-0.957D-03 0.604D-03
 Coeff-Com:  0.407D-02 0.429D-02-0.143D-01-0.358D-02 0.257D-01 0.218D-01
 Coeff-Com: -0.539D-01-0.250D+00 0.134D+00 0.391D+00-0.126D+00-0.659D+00
 Coeff-Com: -0.354D+00 0.188D+01
 Coeff:     -0.186D-05 0.113D-03 0.190D-03-0.314D-03-0.957D-03 0.604D-03
 Coeff:      0.407D-02 0.429D-02-0.143D-01-0.358D-02 0.257D-01 0.218D-01
 Coeff:     -0.539D-01-0.250D+00 0.134D+00 0.391D+00-0.126D+00-0.659D+00
 Coeff:     -0.354D+00 0.188D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.58D-08 MaxDP=2.66D-06 DE= 8.19D-12 OVMax= 1.20D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.98D-09    CP:  1.00D+00  2.07D+00
 E= -2823.63920405893     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 6.81D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405893     IErMin=20 ErrMin= 6.81D-08
 ErrMax= 6.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-05 0.160D-04 0.368D-04-0.140D-03-0.278D-03-0.517D-03
 Coeff-Com:  0.273D-02 0.230D-02-0.591D-02-0.461D-02 0.250D-01 0.764D-01
 Coeff-Com: -0.300D-01-0.259D+00 0.106D+00 0.390D+00 0.565D-01-0.102D+01
 Coeff-Com: -0.169D+00 0.183D+01
 Coeff:     -0.353D-05 0.160D-04 0.368D-04-0.140D-03-0.278D-03-0.517D-03
 Coeff:      0.273D-02 0.230D-02-0.591D-02-0.461D-02 0.250D-01 0.764D-01
 Coeff:     -0.300D-01-0.259D+00 0.106D+00 0.390D+00 0.565D-01-0.102D+01
 Coeff:     -0.169D+00 0.183D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=3.07D-06 DE=-3.18D-11 OVMax= 1.36D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.36D-09    CP:  1.00D+00  3.00D+00  2.41D+00
 E= -2823.63920405897     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 5.55D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405897     IErMin=20 ErrMin= 5.55D-08
 ErrMax= 5.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 3.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04 0.582D-04 0.107D-03-0.398D-03-0.116D-02 0.483D-03
 Coeff-Com:  0.546D-02-0.188D-02-0.125D-01 0.114D-02 0.637D-01 0.145D+00
 Coeff-Com: -0.193D+00-0.241D+00 0.276D+00 0.552D+00-0.144D+00-0.175D+01
 Coeff-Com:  0.779D+00 0.152D+01
 Coeff:      0.199D-04 0.582D-04 0.107D-03-0.398D-03-0.116D-02 0.483D-03
 Coeff:      0.546D-02-0.188D-02-0.125D-01 0.114D-02 0.637D-01 0.145D+00
 Coeff:     -0.193D+00-0.241D+00 0.276D+00 0.552D+00-0.144D+00-0.175D+01
 Coeff:      0.779D+00 0.152D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=3.75D-06 DE=-4.18D-11 OVMax= 1.63D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.63920405904     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405904     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-04 0.125D-03-0.348D-03-0.510D-03-0.958D-03 0.123D-02
 Coeff-Com:  0.335D-02-0.368D-02-0.172D-01-0.282D-01 0.870D-01 0.132D+00
 Coeff-Com: -0.186D+00-0.249D+00 0.141D+00 0.877D+00-0.487D+00-0.119D+01
 Coeff-Com:  0.412D+00 0.151D+01
 Coeff:      0.506D-04 0.125D-03-0.348D-03-0.510D-03-0.958D-03 0.123D-02
 Coeff:      0.335D-02-0.368D-02-0.172D-01-0.282D-01 0.870D-01 0.132D+00
 Coeff:     -0.186D+00-0.249D+00 0.141D+00 0.877D+00-0.487D+00-0.119D+01
 Coeff:      0.412D+00 0.151D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.33D-06 DE=-7.19D-11 OVMax= 1.43D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.50D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2823.63920405909     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.63920405909     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-04 0.714D-04 0.761D-03-0.429D-03-0.295D-02 0.217D-02
 Coeff-Com:  0.616D-02-0.115D-01-0.547D-01-0.336D-01 0.161D+00 0.409D-01
 Coeff-Com: -0.221D+00-0.180D+00 0.435D+00 0.538D+00-0.927D+00-0.420D+00
 Coeff-Com:  0.678D+00 0.989D+00
 Coeff:     -0.486D-04 0.714D-04 0.761D-03-0.429D-03-0.295D-02 0.217D-02
 Coeff:      0.616D-02-0.115D-01-0.547D-01-0.336D-01 0.161D+00 0.409D-01
 Coeff:     -0.221D+00-0.180D+00 0.435D+00 0.538D+00-0.927D+00-0.420D+00
 Coeff:      0.678D+00 0.989D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.71D-06 DE=-4.91D-11 OVMax= 7.28D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.00D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.59D+00
 E= -2823.63920405902     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.63920405909     IErMin=20 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 5.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-05 0.235D-03 0.271D-03-0.127D-02-0.419D-03 0.361D-02
 Coeff-Com:  0.818D-03-0.114D-01-0.244D-01 0.291D-01 0.409D-01-0.443D-01
 Coeff-Com: -0.878D-01 0.133D-01 0.239D+00 0.116D-01-0.267D+00-0.185D+00
 Coeff-Com:  0.364D+00 0.919D+00
 Coeff:     -0.477D-05 0.235D-03 0.271D-03-0.127D-02-0.419D-03 0.361D-02
 Coeff:      0.818D-03-0.114D-01-0.244D-01 0.291D-01 0.409D-01-0.443D-01
 Coeff:     -0.878D-01 0.133D-01 0.239D+00 0.116D-01-0.267D+00-0.185D+00
 Coeff:      0.364D+00 0.919D+00
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.27D-09 MaxDP=5.93D-07 DE= 7.09D-11 OVMax= 2.51D-06

 Error on total polarization charges =  0.00888
 SCF Done:  E(UBHandHLYP) =  -2823.63920406     A.U. after   27 cycles
            NFock= 27  Conv=0.53D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7637 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819720780662D+03 PE=-1.004991910410D+04 EE= 2.720226638808D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7637,   after     0.7989
 Leave Link  502 at Thu Apr  1 01:57:30 2021, MaxMem=  4294967296 cpu:      6245.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.48176427D+02


 **** Warning!!: The largest beta MO coefficient is  0.52362042D+02

 Leave Link  801 at Thu Apr  1 01:57:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 01:57:33 2021, MaxMem=  4294967296 cpu:        35.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 01:57:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 02:04:13 2021, MaxMem=  4294967296 cpu:      6358.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.78D+01 2.25D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.70D+00 5.17D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.04D-01 6.21D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.97D-03 6.64D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.17D-05 4.22D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.03D-07 3.09D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.65D-09 4.51D-06.
     47 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.53D-11 3.66D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 2.65D-13 3.51D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.55D-15 3.38D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 3.89D-15 4.80D-09.
      2 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.06D-15 2.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   711 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      148.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 02:37:40 2021, MaxMem=  4294967296 cpu:     32039.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Thu Apr  1 02:37:53 2021, MaxMem=  4294967296 cpu:       206.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 02:37:53 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 02:43:02 2021, MaxMem=  4294967296 cpu:      4836.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.23265547D+00-3.05019794D+00 2.10604024D+00
 Polarizability= 1.55366186D+02 2.36686698D+00 1.46108315D+02
                -5.86144130D+00-7.62552498D+00 1.42958579D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000311003    0.000798468   -0.001205152
      2        6          -0.000042748   -0.000893129    0.000098612
      3        7          -0.001283981   -0.000383394   -0.001495576
      4        1           0.000200747    0.000187498    0.000523729
      5        1           0.000498686    0.000582531   -0.000034462
      6        1           0.002135992    0.000463550    0.000206648
      7        1           0.000177431    0.000512910    0.001048901
      8        8           0.000177157   -0.000149352   -0.000008384
      9        8           0.000010948   -0.000004422    0.000214438
     10        1          -0.000245277   -0.000599387    0.000221531
     11        1          -0.000008666    0.000446234    0.000076439
     12        6           0.002399804    0.007450677   -0.005005260
     13        6          -0.000834353   -0.001915592    0.001671408
     14        7          -0.000500606    0.000438525    0.000323402
     15        1          -0.000112281    0.000364397   -0.000229629
     16        1           0.003200105    0.000485847    0.000507194
     17        1           0.000415045    0.000410503   -0.000981645
     18        1           0.001554912   -0.000173601   -0.001411719
     19        1           0.000081856   -0.000160182   -0.000615507
     20        8          -0.002202087   -0.004998951   -0.000274496
     21        1          -0.001159433   -0.001499339    0.000023710
     22        8          -0.002084191   -0.001794596    0.005676162
     23        1          -0.000064797   -0.000687180    0.002206746
     24        8           0.000362054   -0.000813159    0.000409807
     25        1          -0.000208435    0.000159630   -0.000156180
     26        1          -0.000323798    0.000129636   -0.000560519
     27        8           0.000916536    0.002763973    0.001397958
     28        1          -0.000695718    0.000000146   -0.000052058
     29        1           0.000690855    0.000294018   -0.002677646
     30       29          -0.003251446   -0.001307535    0.002882939
     31       17          -0.000115315   -0.000108725   -0.002781392
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007450677 RMS     0.001650054
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 02:43:02 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.013827093 RMS     0.002378531
 Search for a local minimum.
 Step number  10 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23785D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00152   0.00092   0.00153   0.00213   0.00269
     Eigenvalues ---    0.00322   0.00440   0.00570   0.00647   0.00752
     Eigenvalues ---    0.00893   0.00995   0.01251   0.01760   0.01929
     Eigenvalues ---    0.02464   0.03007   0.03707   0.03783   0.04054
     Eigenvalues ---    0.04159   0.04208   0.04501   0.04625   0.04754
     Eigenvalues ---    0.05071   0.05136   0.05228   0.05351   0.05583
     Eigenvalues ---    0.05660   0.06466   0.06860   0.07125   0.07537
     Eigenvalues ---    0.07640   0.08156   0.08520   0.09392   0.09657
     Eigenvalues ---    0.09994   0.10248   0.10640   0.11419   0.12014
     Eigenvalues ---    0.12088   0.13040   0.13658   0.14082   0.14528
     Eigenvalues ---    0.15055   0.16510   0.16800   0.16887   0.19988
     Eigenvalues ---    0.22219   0.22391   0.22879   0.25081   0.26911
     Eigenvalues ---    0.31561   0.31872   0.32470   0.33435   0.33582
     Eigenvalues ---    0.35282   0.36035   0.36464   0.36677   0.37235
     Eigenvalues ---    0.37533   0.38482   0.44217   0.45151   0.45842
     Eigenvalues ---    0.46605   0.46786   0.47039   0.47227   0.47324
     Eigenvalues ---    0.52329   0.55744   0.56030   0.56409   0.56580
     Eigenvalues ---    0.69529   1.08963
 Eigenvalue     1 is  -1.52D-03 should be greater than     0.000000 Eigenvector:
                          D49       D52       D50       D51       D38
   1                   -0.53133   0.44348   0.41956   0.40603   0.20200
                          A39       D37       D39       R23       D57
   1                   -0.20062   0.19182   0.18569   0.11506  -0.06219
 RFO step:  Lambda=-4.92033818D-03 EMin=-1.51665070D-03
 Quintic linear search produced a step of -0.32076.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size scaled by   0.741
 Iteration  1 RMS(Cart)=  0.15693657 RMS(Int)=  0.01188831
 Iteration  2 RMS(Cart)=  0.07704886 RMS(Int)=  0.00123691
 Iteration  3 RMS(Cart)=  0.00237011 RMS(Int)=  0.00036429
 Iteration  4 RMS(Cart)=  0.00000141 RMS(Int)=  0.00036429
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00036429
 ITry= 1 IFail=0 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89646  -0.00038   0.00020  -0.00202  -0.00181   2.89464
    R2        2.79766  -0.00086  -0.00001  -0.00262  -0.00263   2.79504
    R3        2.04504   0.00002   0.00000  -0.00029  -0.00029   2.04476
    R4        2.04073   0.00031  -0.00005   0.00098   0.00093   2.04166
    R5        2.55005  -0.00007   0.00014  -0.00275  -0.00261   2.54744
    R6        2.66102  -0.00043  -0.00012   0.00173   0.00160   2.66262
    R7        2.05979   0.00030  -0.00016   0.00281   0.00265   2.06244
    R8        1.90991   0.00017  -0.00015   0.00122   0.00107   1.91098
    R9        1.90733   0.00113   0.00008   0.00192   0.00200   1.90932
   R10        3.87418  -0.00198  -0.00136  -0.02541  -0.02677   3.84741
   R11        1.80366  -0.00025   0.00000   0.00009   0.00009   1.80376
   R12        2.91425   0.00244   0.00100  -0.00600  -0.00500   2.90925
   R13        2.60055   0.00579  -0.00072   0.00829   0.00757   2.60811
   R14        2.55105   0.00164  -0.00122   0.01130   0.01008   2.56113
   R15        2.05939   0.00207  -0.00015   0.00504   0.00489   2.06428
   R16        2.80137   0.00160  -0.00073   0.00402   0.00329   2.80466
   R17        2.03853   0.00013  -0.00019   0.00057   0.00039   2.03892
   R18        2.04609  -0.00179   0.00036  -0.00206  -0.00170   2.04439
   R19        1.91797  -0.00059  -0.00003  -0.00098  -0.00102   1.91695
   R20        1.91307   0.00176   0.00035   0.00300   0.00335   1.91642
   R21        1.92103   0.00034   0.00000   0.00034   0.00034   1.92137
   R22        1.81385   0.00281   0.00008   0.00212   0.00220   1.81606
   R23        3.89178   0.00199   0.01038  -0.04642  -0.03604   3.85574
   R24        1.80824   0.00010   0.00004   0.00019   0.00023   1.80847
   R25        1.80739  -0.00061   0.00003  -0.00092  -0.00089   1.80650
   R26        3.83926  -0.00057  -0.00097  -0.03371  -0.03467   3.80459
   R27        1.80989  -0.00011   0.00008  -0.00035  -0.00027   1.80962
   R28        1.83937  -0.00062  -0.00011   0.00167   0.00156   1.84093
   R29        3.87790  -0.00097   0.00122  -0.02864  -0.02741   3.85048
   R30        4.24480   0.00151  -0.00062   0.01063   0.01001   4.25482
    A1        1.92398   0.00051  -0.00079   0.01703   0.01624   1.94023
    A2        1.88013  -0.00039  -0.00007   0.00139   0.00136   1.88149
    A3        1.91209   0.00052   0.00021  -0.00292  -0.00270   1.90939
    A4        1.92304  -0.00035   0.00025  -0.00901  -0.00880   1.91424
    A5        1.91613  -0.00046   0.00030  -0.00543  -0.00516   1.91098
    A6        1.90806   0.00018   0.00009  -0.00103  -0.00098   1.90708
    A7        1.90222   0.00008  -0.00151   0.02131   0.01977   1.92198
    A8        1.87262  -0.00005   0.00008   0.00619   0.00620   1.87882
    A9        1.89871  -0.00007   0.00043  -0.01008  -0.00961   1.88909
   A10        1.97160  -0.00016  -0.00010  -0.00167  -0.00196   1.96965
   A11        1.88106   0.00026   0.00105  -0.01341  -0.01231   1.86875
   A12        1.93647  -0.00006   0.00003  -0.00207  -0.00204   1.93443
   A13        1.87069   0.00083  -0.00020   0.01237   0.01232   1.88300
   A14        1.88046   0.00008   0.00085  -0.00623  -0.00524   1.87522
   A15        2.08190   0.00108  -0.00203   0.03382   0.03181   2.11371
   A16        1.81892  -0.00007  -0.00017   0.00060   0.00019   1.81911
   A17        1.89903  -0.00097   0.00082  -0.02757  -0.02705   1.87199
   A18        1.89531  -0.00105   0.00092  -0.01640  -0.01559   1.87972
   A19        1.94174  -0.00055  -0.00021  -0.00260  -0.00282   1.93892
   A20        1.92836   0.00310   0.00203   0.02049   0.02240   1.95076
   A21        1.83504   0.00479  -0.00555   0.02177   0.01610   1.85115
   A22        1.91332  -0.00067   0.00118   0.00162   0.00291   1.91623
   A23        2.02229  -0.00179  -0.00098  -0.00595  -0.00738   2.01492
   A24        1.88864  -0.00258  -0.00036  -0.01922  -0.01965   1.86899
   A25        1.87372  -0.00286   0.00378  -0.01840  -0.01477   1.85895
   A26        1.88721   0.00284   0.00488   0.00887   0.01373   1.90093
   A27        1.94608  -0.00116  -0.00153  -0.00359  -0.00508   1.94100
   A28        1.89683   0.00113  -0.00081   0.01676   0.01600   1.91282
   A29        1.90131  -0.00023   0.00026  -0.00186  -0.00162   1.89968
   A30        1.89646  -0.00254  -0.00283  -0.01005  -0.01305   1.88340
   A31        1.93476  -0.00003   0.00009  -0.00993  -0.00989   1.92487
   A32        1.95503   0.00058   0.00144   0.00378   0.00521   1.96024
   A33        1.93227   0.00120  -0.00281   0.00610   0.00329   1.93556
   A34        1.92295  -0.00003   0.00040   0.00228   0.00268   1.92563
   A35        1.87905  -0.00099   0.00050  -0.00711  -0.00661   1.87244
   A36        1.88028  -0.00007   0.00031  -0.00050  -0.00020   1.88009
   A37        1.89214  -0.00080   0.00018  -0.00520  -0.00502   1.88713
   A38        1.92759   0.01383   0.00001   0.00968   0.00970   1.93728
   A39        2.79454   0.01158   0.01305  -0.08873  -0.07568   2.71885
   A40        1.87467   0.00000   0.00014   0.00138   0.00094   1.87562
   A41        1.94697   0.00004   0.00029   0.01116   0.01100   1.95797
   A42        2.16509   0.00035  -0.00092   0.02592   0.02459   2.18968
   A43        1.79797  -0.00035  -0.00820   0.07334   0.06555   1.86352
   A44        2.19250  -0.00487   0.00418  -0.12923  -0.12420   2.06830
   A45        1.69350   0.00974   0.01002   0.00116   0.01118   1.70468
   A46        1.87929  -0.00050   0.00055   0.01034   0.01136   1.89065
   A47        1.97025  -0.00380  -0.00554  -0.01354  -0.01971   1.95053
   A48        1.92466  -0.00025  -0.00200   0.05674   0.05456   1.97922
   A49        1.57474  -0.00108  -0.00063   0.01827   0.01951   1.59425
   A50        1.52438   0.00355   0.00278   0.01035   0.01417   1.53855
   A51        1.55197   0.00217  -0.00015   0.01525   0.01599   1.56795
   A52        1.62482  -0.00480  -0.00166  -0.04790  -0.04950   1.57532
   A53        3.14920  -0.00125   0.00112  -0.03755  -0.03533   3.11387
   A54        3.17679  -0.00263  -0.00181  -0.03264  -0.03351   3.14328
   A55        3.04149   0.00018  -0.00285   0.05653   0.05435   3.09583
   A56        3.21654   0.00155  -0.00507   0.07840   0.07436   3.29090
    D1       -1.26270  -0.00008   0.00187  -0.04409  -0.04228  -1.30498
    D2        0.87769  -0.00026   0.00091  -0.02977  -0.02879   0.84890
    D3        2.97381  -0.00040   0.00123  -0.03431  -0.03305   2.94076
    D4        2.92165   0.00029   0.00207  -0.04396  -0.04198   2.87967
    D5       -1.22115   0.00011   0.00111  -0.02964  -0.02849  -1.24964
    D6        0.87498  -0.00003   0.00142  -0.03418  -0.03275   0.84222
    D7        0.84771   0.00001   0.00188  -0.04189  -0.04008   0.80764
    D8        2.98810  -0.00017   0.00092  -0.02757  -0.02659   2.96151
    D9       -1.19896  -0.00031   0.00124  -0.03211  -0.03085  -1.22981
   D10       -1.26144   0.00097  -0.00157   0.04112   0.03943  -1.22201
   D11        3.07320   0.00062  -0.00167   0.03752   0.03590   3.10911
   D12        0.90408   0.00118  -0.00214   0.03973   0.03768   0.94176
   D13        0.81136   0.00059  -0.00198   0.04782   0.04568   0.85703
   D14       -1.13719   0.00024  -0.00209   0.04422   0.04215  -1.09504
   D15        2.97688   0.00079  -0.00256   0.04643   0.04392   3.02080
   D16        2.91375   0.00029  -0.00151   0.03737   0.03575   2.94950
   D17        0.96521  -0.00006  -0.00162   0.03377   0.03222   0.99742
   D18       -1.20391   0.00049  -0.00209   0.03598   0.03399  -1.16992
   D19        2.65603   0.00007   0.00065  -0.01355  -0.01288   2.64315
   D20       -1.53039   0.00004  -0.00123   0.01610   0.01484  -1.51554
   D21        0.58412   0.00023   0.00007  -0.00393  -0.00384   0.58028
   D22        1.41642  -0.00035   0.00340  -0.00660  -0.00278   1.41364
   D23       -1.65412   0.00146  -0.00156   0.07709   0.07529  -1.57883
   D24       -2.71505   0.00075   0.00229   0.01210   0.01443  -2.70062
   D25        0.49759   0.00256  -0.00268   0.09579   0.09250   0.59008
   D26       -0.74549  -0.00036   0.00298  -0.00961  -0.00611  -0.75160
   D27        2.46715   0.00145  -0.00199   0.07408   0.07196   2.53911
   D28       -0.89551   0.00231   0.00343  -0.00203   0.00144  -0.89407
   D29       -2.98530   0.00147   0.00089  -0.00327  -0.00228  -2.98758
   D30        1.16012   0.00148   0.00231   0.00012   0.00260   1.16272
   D31       -3.08948  -0.00051   0.00703  -0.02131  -0.01446  -3.10393
   D32        1.10392  -0.00134   0.00449  -0.02255  -0.01818   1.08574
   D33       -1.03385  -0.00133   0.00591  -0.01916  -0.01330  -1.04715
   D34        1.18442   0.00062   0.00500  -0.01207  -0.00710   1.17731
   D35       -0.90537  -0.00022   0.00247  -0.01330  -0.01083  -0.91620
   D36       -3.04314  -0.00020   0.00389  -0.00992  -0.00595  -3.04909
   D37       -1.47969  -0.00087   0.00346   0.15005   0.15350  -1.32620
   D38        0.60438   0.00655  -0.00295   0.19021   0.18704   0.79143
   D39        2.70867  -0.00030   0.00102   0.14781   0.14907   2.85774
   D40       -1.23030   0.00026  -0.00163  -0.01633  -0.01799  -1.24830
   D41        2.95532   0.00029  -0.00131  -0.01402  -0.01536   2.93996
   D42        0.86245   0.00054  -0.00001  -0.01293  -0.01296   0.84949
   D43        0.88744   0.00043  -0.00037  -0.01644  -0.01683   0.87060
   D44       -1.21012   0.00046  -0.00004  -0.01413  -0.01421  -1.22432
   D45        2.98019   0.00070   0.00126  -0.01304  -0.01180   2.96839
   D46        2.99701  -0.00127  -0.00179  -0.03566  -0.03740   2.95961
   D47        0.89946  -0.00124  -0.00147  -0.03336  -0.03477   0.86468
   D48       -1.19342  -0.00099  -0.00017  -0.03226  -0.03237  -1.22579
   D49       -0.88371   0.00401   0.03004  -0.31495  -0.28490  -1.16861
   D50        2.50203   0.00345   0.00622   0.16208   0.16932   2.67135
   D51       -1.62920  -0.00125   0.00182   0.15440   0.15547  -1.47373
   D52        0.48597   0.00448   0.01110   0.15790   0.16873   0.65470
   D53       -3.13444   0.00021   0.00148  -0.01776  -0.01513   3.13362
   D54       -0.09201   0.00031  -0.00138   0.03687   0.03467  -0.05734
   D55        0.86348  -0.00023   0.00191  -0.06258  -0.05985   0.80363
   D56       -2.37728  -0.00014  -0.00095  -0.00795  -0.01005  -2.38732
   D57       -1.71819   0.00325  -0.00852   0.11925   0.11126  -1.60693
   D58        1.52351   0.00307  -0.00567   0.06272   0.05691   1.58042
   D59        2.69120  -0.00006  -0.00262   0.04035   0.03821   2.72941
   D60       -0.35029  -0.00023   0.00023  -0.01617  -0.01614  -0.36643
   D61        0.58837   0.00332   0.00172  -0.00383  -0.00211   0.58627
   D62       -2.45311   0.00315   0.00457  -0.06036  -0.05645  -2.50957
         Item               Value     Threshold  Converged?
 Maximum Force            0.013827     0.000450     NO 
 RMS     Force            0.002379     0.000300     NO 
 Maximum Displacement     0.598753     0.001800     NO 
 RMS     Displacement     0.162562     0.001200     NO 
 Predicted change in Energy=-2.467254D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 02:43:11 2021, MaxMem=  4294967296 cpu:       130.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.029488   -0.787551    1.072874
      2          6           0       -3.386355   -1.043398   -0.394619
      3          7           0       -1.566182   -0.671420    1.254241
      4          1           0       -3.403783   -1.619816    1.654290
      5          1           0       -3.507258    0.122797    1.404935
      6          1           0       -1.161965   -1.587476    1.112579
      7          1           0       -1.396769   -0.473512    2.230449
      8          8           0       -3.243308    0.089556   -1.110990
      9          8           0       -2.565449   -2.090828   -0.857520
     10          1           0       -4.439780   -1.324113   -0.446020
     11          1           0       -2.995209   -2.581848   -1.554147
     12          6           0        2.636726   -0.728721    0.881147
     13          6           0        3.675057    0.062476    0.065083
     14          7           0        4.720506   -0.872999   -0.419331
     15          1           0        4.142846    0.827307    0.665367
     16          1           0        3.197264    0.503974   -0.799313
     17          1           0        5.323721   -1.197386    0.328949
     18          1           0        5.312404   -0.427017   -1.111576
     19          1           0        4.292621   -1.689669   -0.847978
     20          8           0        2.173543   -1.829843    0.189903
     21          1           0        1.548961   -1.570197   -0.492762
     22          8           0        1.689502    0.166954    1.251753
     23          1           0        3.093217   -1.096998    1.802700
     24          8           0       -0.990894    2.165041    1.373768
     25          1           0       -0.596560    2.994795    1.105702
     26          1           0       -0.980195    2.137748    2.329276
     27          8           0       -0.203583   -0.825344   -1.225486
     28          1           0       -0.010808   -0.467958   -2.092739
     29          1           0       -0.966957   -1.425410   -1.304235
     30         29           0       -0.471623    0.648123    0.156110
     31         17           0        0.660918    2.091764   -1.148779
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531779   0.000000
     3  N    1.479069   2.483976   0.000000
     4  H    1.082038   2.128518   2.106245   0.000000
     5  H    1.080399   2.147795   2.102681   1.763402   0.000000
     6  H    2.032018   2.741456   1.011245   2.306565   2.917345
     7  H    2.025925   3.342784   1.010371   2.382032   2.343335
     8  O    2.363111   1.348048   2.997691   3.254916   2.529951
     9  O    2.374928   1.408997   2.733640   2.689581   3.302400
    10  H    2.140995   1.091397   3.402126   2.360515   2.527683
    11  H    3.181496   1.965790   3.684956   3.374390   4.041468
    12  C    5.669762   6.164748   4.219825   6.154636   6.224788
    13  C    6.832943   7.162250   5.424324   7.447527   7.306470
    14  N    7.892806   8.108690   6.508758   8.417939   8.486204
    15  H    7.363166   7.830197   5.931775   7.994873   7.717992
    16  H    6.629145   6.775115   5.318745   7.355574   7.067858
    17  H    8.396279   8.741435   6.971626   8.837664   8.993710
    18  H    8.630699   8.749993   7.278171   9.221968   9.188121
    19  H    7.623435   7.719448   6.307276   8.093259   8.318579
    20  O    5.379363   5.645585   4.057130   5.770191   6.128671
    21  H    4.901627   4.964322   3.682925   5.398330   5.659756
    22  O    4.817878   5.471729   3.361898   5.412590   5.199205
    23  H    6.173810   6.842218   4.710831   6.519691   6.724016
    24  O    3.600584   4.377158   2.896680   4.497318   3.240960
    25  H    4.497372   5.132341   3.795176   5.429188   4.100009
    26  H    3.786228   4.830001   3.064394   4.522021   3.361619
    27  O    3.642750   3.296654   2.833623   4.377851   4.328090
    28  H    4.385849   3.822181   3.696331   5.184523   4.980751
    29  H    3.211160   2.612819   2.733747   3.837810   4.023640
    30  Cu   3.073156   3.414705   2.035963   3.998206   3.324246
    31  Cl   5.181244   5.174787   4.285985   6.176958   5.269912
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595519   0.000000
     8  O    3.476878   3.859010   0.000000
     9  O    2.470713   3.676558   2.297349   0.000000
    10  H    3.639047   4.140884   1.967788   2.066471   0.000000
    11  H    3.385409   4.617711   2.719254   0.954507   2.212833
    12  C    3.901420   4.260849   6.262027   5.651631   7.224459
    13  C    5.216931   5.540714   7.017668   6.665721   8.248299
    14  N    6.120514   6.678471   8.051536   7.400017   9.171426
    15  H    5.845699   5.901606   7.632496   7.472344   8.917694
    16  H    5.199266   5.589282   6.461412   6.320225   7.860735
    17  H    6.544492   7.021730   8.782006   8.027762   9.795029
    18  H    6.943413   7.495619   8.571293   8.055643   9.815949
    19  H    5.797132   6.582166   7.747583   6.869799   8.749287
    20  O    3.469249   4.330195   5.892257   4.860376   6.663048
    21  H    3.150641   4.158836   5.109092   4.163229   5.993977
    22  O    3.350859   3.300471   5.470023   5.258443   6.532520
    23  H    4.338596   4.553206   7.074535   6.331270   7.864755
    24  O    3.765484   2.803676   3.943987   5.056708   5.232652
    25  H    4.617026   3.732899   4.512140   5.796061   5.985913
    26  H    3.923096   2.646125   4.599152   5.527165   5.626320
    27  O    2.639298   3.673005   3.176489   2.704674   4.336094
    28  H    3.585045   4.539919   3.423990   3.268893   4.802133
    29  H    2.430080   3.685762   2.741211   1.788159   3.578728
    30  Cu   2.527708   2.533148   3.098351   3.593523   4.471974
    31  Cl   4.687584   4.715283   4.387852   5.290402   6.178933
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.409636   0.000000
    13  C    7.355733   1.539508   0.000000
    14  N    7.983748   2.460528   1.484161   0.000000
    15  H    8.215864   2.176277   1.078951   2.097928   0.000000
    16  H    6.959799   2.158167   1.081845   2.088231   1.773121
    17  H    8.641030   2.782896   2.091642   1.014405   2.367915
    18  H    8.593929   3.349809   2.074857   1.014123   2.469558
    19  H    7.376119   2.579783   2.070042   1.016746   2.940716
    20  O    5.506653   1.380155   2.418883   2.788142   3.341357
    21  H    4.774878   1.943949   2.738082   3.248103   3.717193
    22  O    6.113551   1.355292   2.315498   3.614002   2.607453
    23  H    7.109300   1.092370   2.168463   2.763271   2.469452
    24  O    5.926460   4.666494   5.282475   6.713046   5.352257
    25  H    6.627765   4.936510   5.284704   6.749573   5.230093
    26  H    6.435515   4.836925   5.577159   7.008384   5.543592
    27  O    3.314590   3.537597   4.183018   4.989870   5.019764
    28  H    3.696656   3.990167   4.303854   5.034847   5.151476
    29  H    2.348108   4.271745   5.063313   5.782339   5.921500
    30  Cu   4.441417   3.476092   4.188822   5.440877   4.645942
    31  Cl   5.947625   3.997443   3.830993   5.079583   4.124779
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.947782   0.000000
    18  H    2.331967   1.633618   0.000000
    19  H    2.452396   1.640325   1.644303   0.000000
    20  O    2.733726   3.216047   3.676169   2.363754   0.000000
    21  H    2.667032   3.881109   3.981620   2.769137   0.961015
    22  O    2.567839   3.990055   4.366182   3.825199   2.312795
    23  H    3.056863   2.675289   3.723798   2.969162   1.995990
    24  O    5.002209   7.229933   7.254466   6.907277   5.232046
    25  H    4.922028   7.295714   7.179204   7.047351   5.638199
    26  H    5.468862   7.407010   7.616711   7.248907   5.501342
    27  O    3.676203   5.753761   5.531523   4.594063   2.943310
    28  H    3.592955   5.903714   5.413035   4.643437   3.440432
    29  H    4.617164   6.503224   6.361155   5.285940   3.501251
    30  Cu   3.793988   6.084553   6.018133   5.401063   3.624688
    31  Cl   3.012682   5.894397   5.289798   5.251569   4.411248
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.465923   0.000000
    23  H    2.806740   1.967621   0.000000
    24  O    4.887412   3.345409   5.244506   0.000000
    25  H    5.291265   3.639243   5.553650   0.957000   0.000000
    26  H    5.301828   3.488892   5.228150   0.955957   1.542348
    27  O    2.040367   3.271871   4.484707   4.039603   4.492475
    28  H    2.491533   3.805232   5.020469   4.462054   4.750135
    29  H    2.647508   4.015654   5.123077   4.479243   5.048089
    30  Cu   3.069973   2.470307   4.297068   2.013300   2.534601
    31  Cl   3.824779   3.244292   4.979509   3.016140   2.734849
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.692482   0.000000
    28  H    5.223374   0.957609   0.000000
    29  H    5.089075   0.974177   1.566102   0.000000
    30  Cu   2.683334   2.037587   2.552510   2.584087   0.000000
    31  Cl   3.846068   3.043479   2.809706   3.878744   2.251551
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.47D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.049495   -0.638553    1.134069
      2          6           0       -3.427361   -0.976125   -0.311479
      3          7           0       -1.581839   -0.553330    1.296449
      4          1           0       -3.441576   -1.421366    1.769902
      5          1           0       -3.498221    0.304293    1.411464
      6          1           0       -1.204986   -1.487741    1.209993
      7          1           0       -1.397645   -0.299169    2.256826
      8          8           0       -3.259224    0.104786   -1.099259
      9          8           0       -2.640761   -2.073844   -0.713404
     10          1           0       -4.488726   -1.229119   -0.336885
     11          1           0       -3.090798   -2.595285   -1.374200
     12          6           0        2.614047   -0.754875    0.895397
     13          6           0        3.666484   -0.046931    0.022885
     14          7           0        4.680481   -1.040779   -0.409329
     15          1           0        4.161342    0.740488    0.569897
     16          1           0        3.193144    0.352698   -0.864039
     17          1           0        5.281387   -1.334511    0.353332
     18          1           0        5.278121   -0.656569   -1.132970
     19          1           0        4.225677   -1.870229   -0.782076
     20          8           0        2.113444   -1.883648    0.278878
     21          1           0        1.489977   -1.649745   -0.414036
     22          8           0        1.696028    0.189264    1.215800
     23          1           0        3.068702   -1.077239    1.834888
     24          8           0       -0.925661    2.267306    1.231626
     25          1           0       -0.510643    3.066809    0.908510
     26          1           0       -0.906661    2.300064    2.186833
     27          8           0       -0.247740   -0.902533   -1.178962
     28          1           0       -0.053208   -0.606274   -2.068570
     29          1           0       -1.028451   -1.484176   -1.213663
     30         29           0       -0.460975    0.662274    0.108543
     31         17           0        0.699390    1.987538   -1.293852
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7101121      0.2979316      0.2624663
 Leave Link  202 at Thu Apr  1 02:43:12 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1677.3924910003 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2349
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.00%
 GePol: Cavity surface area                          =    311.677 Ang**2
 GePol: Cavity volume                                =    325.605 Ang**3
 Leave Link  301 at Thu Apr  1 02:43:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.70D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   486   486   486   486   486 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 02:43:14 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 02:43:14 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929   -0.011150   -0.000586   -0.004069 Ang=  -1.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7640 S= 0.9191
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41328614141    
 Leave Link  401 at Thu Apr  1 02:43:22 2021, MaxMem=  4294967296 cpu:       109.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16553403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    292.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.44D-15 for   2065    584.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    860.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.05D-13 for   1198   1188.
 E= -2823.59020958978    
 DIIS: error= 3.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.59020958978     IErMin= 1 ErrMin= 3.63D-03
 ErrMax= 3.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 1.33D-01
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.37D-03 MaxDP=8.31D-02              OVMax= 3.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.35D-03    CP:  9.82D-01
 E= -2823.63818637268     Delta-E=       -0.047976782901 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.63818637268     IErMin= 2 ErrMin= 1.00D-03
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-03 BMatP= 1.33D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.120D+00 0.112D+01
 Gap=     0.225 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=1.34D-02 DE=-4.80D-02 OVMax= 1.50D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  9.79D-01  1.09D+00
 E= -2823.64018947255     Delta-E=       -0.002003099868 Rises=F Damp=F
 DIIS: error= 7.42D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64018947255     IErMin= 3 ErrMin= 7.42D-04
 ErrMax= 7.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 4.85D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03
 Coeff-Com: -0.690D-01 0.468D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.685D-01 0.464D+00 0.604D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.17D-05 MaxDP=4.34D-03 DE=-2.00D-03 OVMax= 5.74D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.01D-05    CP:  9.79D-01  1.09D+00  9.46D-01
 E= -2823.64057960818     Delta-E=       -0.000390135639 Rises=F Damp=F
 DIIS: error= 3.92D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64057960818     IErMin= 4 ErrMin= 3.92D-04
 ErrMax= 3.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.90D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03
 Coeff-Com: -0.356D-02-0.215D-01 0.212D+00 0.813D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.355D-02-0.214D-01 0.211D+00 0.813D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=1.51D-03 DE=-3.90D-04 OVMax= 5.82D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  9.78D-01  1.09D+00  1.00D+00  1.15D+00
 E= -2823.64070434122     Delta-E=       -0.000124733037 Rises=F Damp=F
 DIIS: error= 3.06D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64070434122     IErMin= 5 ErrMin= 3.06D-04
 ErrMax= 3.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 2.67D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03
 Coeff-Com:  0.983D-02-0.947D-01 0.185D-01 0.458D+00 0.608D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.980D-02-0.944D-01 0.184D-01 0.457D+00 0.609D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=9.64D-04 DE=-1.25D-04 OVMax= 3.76D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.79D-01  1.09D+00  1.03D+00  1.21D+00  1.26D+00
 E= -2823.64076102368     Delta-E=       -0.000056682457 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64076102368     IErMin= 6 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 1.22D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
 Coeff-Com:  0.403D-02-0.118D-01-0.112D+00-0.350D+00 0.154D+00 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.402D-02-0.117D-01-0.112D+00-0.349D+00 0.153D+00 0.131D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=1.58D-03 DE=-5.67D-05 OVMax= 6.57D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.79D-01  1.09D+00  1.06D+00  1.34D+00  1.79D+00
                    CP:  2.01D+00
 E= -2823.64082177068     Delta-E=       -0.000060747002 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64082177068     IErMin= 7 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.49D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.191D-02 0.299D-01-0.451D-01-0.281D+00-0.176D+00 0.471D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.191D-02 0.298D-01-0.450D-01-0.280D+00-0.175D+00 0.470D+00
 Coeff:      0.100D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=1.01D-03 DE=-6.07D-05 OVMax= 3.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.50D-06    CP:  9.79D-01  1.09D+00  1.06D+00  1.40D+00  2.19D+00
                    CP:  2.62D+00  1.34D+00
 E= -2823.64084298584     Delta-E=       -0.000021215155 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64084298584     IErMin= 8 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 1.12D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com: -0.129D-02 0.110D-01 0.854D-02-0.760D-02-0.764D-01-0.122D+00
 Coeff-Com:  0.267D+00 0.920D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.129D-02 0.110D-01 0.852D-02-0.759D-02-0.762D-01-0.121D+00
 Coeff:      0.267D+00 0.920D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=3.66D-04 DE=-2.12D-05 OVMax= 1.51D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  9.79D-01  1.09D+00  1.05D+00  1.41D+00  2.28D+00
                    CP:  2.85D+00  1.57D+00  1.50D+00
 E= -2823.64085091440     Delta-E=       -0.000007928565 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64085091440     IErMin= 9 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 4.24D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com:  0.874D-03-0.133D-01 0.168D-01 0.115D+00 0.812D-01-0.188D+00
 Coeff-Com: -0.420D+00-0.894D-01 0.150D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.872D-03-0.133D-01 0.168D-01 0.115D+00 0.811D-01-0.187D+00
 Coeff:     -0.420D+00-0.893D-01 0.150D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.57D-06 MaxDP=5.17D-04 DE=-7.93D-06 OVMax= 2.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.51D-06    CP:  9.79D-01  1.09D+00  1.06D+00  1.42D+00  2.34D+00
                    CP:  3.00D+00  1.83D+00  2.29D+00  2.45D+00
 E= -2823.64086052747     Delta-E=       -0.000009613068 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64086052747     IErMin=10 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.94D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com:  0.190D-02-0.188D-01-0.108D-02 0.633D-01 0.118D+00 0.449D-01
 Coeff-Com: -0.488D+00-0.104D+01 0.699D+00 0.162D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.189D-02-0.188D-01-0.108D-02 0.632D-01 0.118D+00 0.448D-01
 Coeff:     -0.487D+00-0.104D+01 0.698D+00 0.162D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=9.35D-04 DE=-9.61D-06 OVMax= 3.94D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.11D-06    CP:  9.79D-01  1.09D+00  1.06D+00  1.45D+00  2.46D+00
                    CP:  3.00D+00  2.19D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2823.64087330136     Delta-E=       -0.000012773887 Rises=F Damp=F
 DIIS: error= 7.99D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64087330136     IErMin=11 ErrMin= 7.99D-05
 ErrMax= 7.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-03 0.121D-01-0.146D-01-0.106D+00-0.797D-01 0.191D+00
 Coeff-Com:  0.373D+00 0.361D-01-0.145D+01 0.136D+00 0.190D+01
 Coeff:     -0.771D-03 0.121D-01-0.146D-01-0.106D+00-0.797D-01 0.191D+00
 Coeff:      0.373D+00 0.361D-01-0.145D+01 0.136D+00 0.190D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=1.26D-03 DE=-1.28D-05 OVMax= 5.41D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.51D-06    CP:  9.79D-01  1.09D+00  1.07D+00  1.49D+00  2.60D+00
                    CP:  3.00D+00  2.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00
 E= -2823.64088231374     Delta-E=       -0.000009012383 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64088231374     IErMin=12 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 9.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-03 0.563D-02-0.192D-02-0.307D-01-0.313D-01 0.230D-01
 Coeff-Com:  0.145D+00 0.187D+00-0.342D+00-0.288D+00 0.305D+00 0.103D+01
 Coeff:     -0.481D-03 0.563D-02-0.192D-02-0.307D-01-0.313D-01 0.230D-01
 Coeff:      0.145D+00 0.187D+00-0.342D+00-0.288D+00 0.305D+00 0.103D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.45D-06 MaxDP=3.93D-04 DE=-9.01D-06 OVMax= 1.65D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  9.79D-01  1.09D+00  1.07D+00  1.50D+00  2.63D+00
                    CP:  3.00D+00  2.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.30D+00
 E= -2823.64088353522     Delta-E=       -0.000001221484 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64088353522     IErMin=13 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.847D-03 0.279D-02 0.127D-01 0.918D-02-0.365D-01
 Coeff-Com: -0.376D-01 0.533D-01 0.222D+00-0.130D+00-0.341D+00 0.339D+00
 Coeff-Com:  0.907D+00
 Coeff:      0.115D-04-0.847D-03 0.279D-02 0.127D-01 0.918D-02-0.365D-01
 Coeff:     -0.376D-01 0.533D-01 0.222D+00-0.130D+00-0.341D+00 0.339D+00
 Coeff:      0.907D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=2.13D-04 DE=-1.22D-06 OVMax= 9.01D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.16D-07    CP:  9.79D-01  1.09D+00  1.07D+00  1.51D+00  2.64D+00
                    CP:  3.00D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00  1.86D+00
 E= -2823.64088407395     Delta-E=       -0.000000538732 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64088407395     IErMin=14 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-03-0.287D-02 0.983D-03 0.148D-01 0.162D-01-0.104D-01
 Coeff-Com: -0.744D-01-0.961D-01 0.163D+00 0.160D+00-0.146D+00-0.567D+00
 Coeff-Com: -0.128D-01 0.155D+01
 Coeff:      0.244D-03-0.287D-02 0.983D-03 0.148D-01 0.162D-01-0.104D-01
 Coeff:     -0.744D-01-0.961D-01 0.163D+00 0.160D+00-0.146D+00-0.567D+00
 Coeff:     -0.128D-01 0.155D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=3.00D-04 DE=-5.39D-07 OVMax= 1.26D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  9.79D-01  1.09D+00  1.07D+00  1.51D+00  2.66D+00
                    CP:  3.00D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00  2.94D+00  2.77D+00
 E= -2823.64088477001     Delta-E=       -0.000000696054 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64088477001     IErMin=15 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.231D-02-0.389D-02-0.210D-01-0.201D-01 0.509D-01
 Coeff-Com:  0.807D-01-0.219D-01-0.375D+00 0.105D+00 0.525D+00-0.214D+00
 Coeff-Com: -0.125D+01-0.712D+00 0.285D+01
 Coeff:     -0.115D-03 0.231D-02-0.389D-02-0.210D-01-0.201D-01 0.509D-01
 Coeff:      0.807D-01-0.219D-01-0.375D+00 0.105D+00 0.525D+00-0.214D+00
 Coeff:     -0.125D+01-0.712D+00 0.285D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.28D-06 MaxDP=7.18D-04 DE=-6.96D-07 OVMax= 3.01D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.32D-06    CP:  9.79D-01  1.09D+00  1.07D+00  1.51D+00  2.68D+00
                    CP:  3.00D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64088611476     Delta-E=       -0.000001344753 Rises=F Damp=F
 DIIS: error= 9.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64088611476     IErMin=16 ErrMin= 9.50D-06
 ErrMax= 9.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-03 0.381D-02-0.274D-02-0.214D-01-0.250D-01 0.297D-01
 Coeff-Com:  0.105D+00 0.864D-01-0.299D+00-0.135D+00 0.358D+00 0.515D+00
 Coeff-Com: -0.490D+00-0.200D+01 0.119D+01 0.169D+01
 Coeff:     -0.294D-03 0.381D-02-0.274D-02-0.214D-01-0.250D-01 0.297D-01
 Coeff:      0.105D+00 0.864D-01-0.299D+00-0.135D+00 0.358D+00 0.515D+00
 Coeff:     -0.490D+00-0.200D+01 0.119D+01 0.169D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=8.02D-06 MaxDP=9.24D-04 DE=-1.34D-06 OVMax= 3.89D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.79D-01  1.09D+00  1.08D+00  1.52D+00  2.69D+00
                    CP:  3.00D+00  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00
 E= -2823.64088713967     Delta-E=       -0.000001024904 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64088713967     IErMin=17 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 5.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.488D-03 0.749D-03 0.573D-02 0.522D-02-0.155D-01
 Coeff-Com: -0.171D-01 0.710D-02 0.104D+00-0.509D-01-0.128D+00 0.128D+00
 Coeff-Com:  0.336D+00-0.636D-01-0.816D+00 0.298D+00 0.121D+01
 Coeff:      0.194D-04-0.488D-03 0.749D-03 0.573D-02 0.522D-02-0.155D-01
 Coeff:     -0.171D-01 0.710D-02 0.104D+00-0.509D-01-0.128D+00 0.128D+00
 Coeff:      0.336D+00-0.636D-01-0.816D+00 0.298D+00 0.121D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.70D-06 MaxDP=4.35D-04 DE=-1.02D-06 OVMax= 1.82D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  9.78D-01  1.09D+00  1.08D+00  1.53D+00  2.70D+00
                    CP:  3.00D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  1.49D+00
 E= -2823.64088735566     Delta-E=       -0.000000215996 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64088735566     IErMin=18 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 1.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-04-0.784D-03 0.452D-03 0.493D-02 0.496D-02-0.660D-02
 Coeff-Com: -0.219D-01-0.167D-01 0.664D-01 0.218D-01-0.808D-01-0.937D-01
 Coeff-Com:  0.142D+00 0.461D+00-0.392D+00-0.370D+00 0.208D+00 0.107D+01
 Coeff:      0.594D-04-0.784D-03 0.452D-03 0.493D-02 0.496D-02-0.660D-02
 Coeff:     -0.219D-01-0.167D-01 0.664D-01 0.218D-01-0.808D-01-0.937D-01
 Coeff:      0.142D+00 0.461D+00-0.392D+00-0.370D+00 0.208D+00 0.107D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.29D-04 DE=-2.16D-07 OVMax= 5.42D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.82D-07    CP:  9.78D-01  1.09D+00  1.08D+00  1.53D+00  2.70D+00
                    CP:  3.00D+00  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.82D+00
 E= -2823.64088739738     Delta-E=       -0.000000041716 Rises=F Damp=F
 DIIS: error= 4.68D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64088739738     IErMin=18 ErrMin= 4.66D-06
 ErrMax= 4.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 8.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-05 0.443D-04-0.238D-03-0.104D-02-0.159D-02 0.514D-02
 Coeff-Com:  0.183D-02-0.403D-02-0.279D-01 0.238D-01 0.337D-01-0.735D-01
 Coeff-Com: -0.113D+00 0.134D+00 0.240D+00-0.195D+00-0.438D+00 0.255D+00
 Coeff-Com:  0.116D+01
 Coeff:      0.411D-05 0.443D-04-0.238D-03-0.104D-02-0.159D-02 0.514D-02
 Coeff:      0.183D-02-0.403D-02-0.279D-01 0.238D-01 0.337D-01-0.735D-01
 Coeff:     -0.113D+00 0.134D+00 0.240D+00-0.195D+00-0.438D+00 0.255D+00
 Coeff:      0.116D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.15D-07 MaxDP=7.37D-05 DE=-4.17D-08 OVMax= 3.05D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  9.78D-01  1.09D+00  1.08D+00  1.53D+00  2.70D+00
                    CP:  3.00D+00  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00  2.64D+00  1.63D+00
 E= -2823.64088742200     Delta-E=       -0.000000024620 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088742200     IErMin=20 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 5.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-04 0.454D-03-0.181D-03-0.284D-02-0.218D-02 0.260D-02
 Coeff-Com:  0.114D-01 0.119D-01-0.341D-01-0.201D-01 0.464D-01 0.718D-01
 Coeff-Com: -0.675D-01-0.317D+00 0.188D+00 0.301D+00-0.603D-01-0.838D+00
 Coeff-Com: -0.242D+00 0.195D+01
 Coeff:     -0.352D-04 0.454D-03-0.181D-03-0.284D-02-0.218D-02 0.260D-02
 Coeff:      0.114D-01 0.119D-01-0.341D-01-0.201D-01 0.464D-01 0.718D-01
 Coeff:     -0.675D-01-0.317D+00 0.188D+00 0.301D+00-0.603D-01-0.838D+00
 Coeff:     -0.242D+00 0.195D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.57D-07 MaxDP=8.24D-05 DE=-2.46D-08 OVMax= 3.44D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64088745093     Delta-E=       -0.000000028936 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088745093     IErMin=20 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 4.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-04 0.210D-03 0.989D-03 0.229D-02-0.422D-02-0.414D-02
 Coeff-Com: -0.967D-06 0.263D-01-0.168D-01-0.232D-01 0.417D-01 0.829D-01
 Coeff-Com: -0.959D-01-0.203D+00 0.191D+00 0.371D+00-0.224D+00-0.117D+01
 Coeff-Com:  0.635D-01 0.196D+01
 Coeff:     -0.892D-04 0.210D-03 0.989D-03 0.229D-02-0.422D-02-0.414D-02
 Coeff:     -0.967D-06 0.263D-01-0.168D-01-0.232D-01 0.417D-01 0.829D-01
 Coeff:     -0.959D-01-0.203D+00 0.191D+00 0.371D+00-0.224D+00-0.117D+01
 Coeff:      0.635D-01 0.196D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.70D-07 MaxDP=9.63D-05 DE=-2.89D-08 OVMax= 4.03D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.70D-07    CP:  1.00D+00
 E= -2823.64088747701     Delta-E=       -0.000000026072 Rises=F Damp=F
 DIIS: error= 8.68D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088747701     IErMin=20 ErrMin= 8.68D-07
 ErrMax= 8.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-04 0.540D-04 0.332D-03 0.179D-04-0.634D-03-0.133D-02
 Coeff-Com:  0.406D-02 0.725D-04-0.477D-02-0.111D-01 0.262D-01 0.675D-01
 Coeff-Com: -0.930D-01-0.422D-01 0.966D-01 0.259D+00-0.238D+00-0.806D+00
 Coeff-Com:  0.605D+00 0.114D+01
 Coeff:     -0.454D-04 0.540D-04 0.332D-03 0.179D-04-0.634D-03-0.133D-02
 Coeff:      0.406D-02 0.725D-04-0.477D-02-0.111D-01 0.262D-01 0.675D-01
 Coeff:     -0.930D-01-0.422D-01 0.966D-01 0.259D+00-0.238D+00-0.806D+00
 Coeff:      0.605D+00 0.114D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.55D-07 MaxDP=5.31D-05 DE=-2.61D-08 OVMax= 2.24D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  1.57D+00
 E= -2823.64088748541     Delta-E=       -0.000000008405 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088748541     IErMin=20 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.634D-03 0.786D-03-0.115D-03 0.995D-04-0.611D-02
 Coeff-Com:  0.659D-02 0.507D-02-0.239D-01-0.220D-01 0.747D-01 0.401D-01
 Coeff-Com: -0.954D-01-0.120D+00 0.180D+00 0.442D+00-0.293D+00-0.699D+00
 Coeff-Com:  0.376D+00 0.114D+01
 Coeff:      0.167D-03-0.634D-03 0.786D-03-0.115D-03 0.995D-04-0.611D-02
 Coeff:      0.659D-02 0.507D-02-0.239D-01-0.220D-01 0.747D-01 0.401D-01
 Coeff:     -0.954D-01-0.120D+00 0.180D+00 0.442D+00-0.293D+00-0.699D+00
 Coeff:      0.376D+00 0.114D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=2.85D-05 DE=-8.40D-09 OVMax= 1.20D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  1.00D+00  1.89D+00  1.95D+00
 E= -2823.64088748842     Delta-E=       -0.000000003007 Rises=F Damp=F
 DIIS: error= 7.67D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088748842     IErMin=19 ErrMin= 5.82D-07
 ErrMax= 7.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 4.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03 0.124D-03 0.645D-04 0.779D-03-0.129D-02-0.300D-03
 Coeff-Com:  0.142D-02 0.276D-02-0.661D-02-0.147D-01 0.210D-01 0.104D-01
 Coeff-Com: -0.237D-01-0.783D-01 0.105D+00 0.238D+00-0.254D+00-0.338D+00
 Coeff-Com:  0.109D+00 0.123D+01
 Coeff:     -0.199D-03 0.124D-03 0.645D-04 0.779D-03-0.129D-02-0.300D-03
 Coeff:      0.142D-02 0.276D-02-0.661D-02-0.147D-01 0.210D-01 0.104D-01
 Coeff:     -0.237D-01-0.783D-01 0.105D+00 0.238D+00-0.254D+00-0.338D+00
 Coeff:      0.109D+00 0.123D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=9.67D-06 DE=-3.01D-09 OVMax= 5.36D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.00D+00  2.01D+00  2.70D+00  1.85D+00
 E= -2823.64088748943     Delta-E=       -0.000000001010 Rises=F Damp=F
 DIIS: error= 7.37D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088748943     IErMin=18 ErrMin= 5.82D-07
 ErrMax= 7.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-03 0.644D-03 0.124D-02 0.155D-03-0.315D-02 0.882D-03
 Coeff-Com:  0.771D-02-0.303D-03-0.326D-01 0.219D-02 0.376D-01 0.330D-01
 Coeff-Com: -0.948D-01-0.135D+00 0.174D+00 0.233D+00-0.257D+00-0.508D+00
 Coeff-Com:  0.250D+00 0.129D+01
 Coeff:     -0.468D-03 0.644D-03 0.124D-02 0.155D-03-0.315D-02 0.882D-03
 Coeff:      0.771D-02-0.303D-03-0.326D-01 0.219D-02 0.376D-01 0.330D-01
 Coeff:     -0.948D-01-0.135D+00 0.174D+00 0.233D+00-0.257D+00-0.508D+00
 Coeff:      0.250D+00 0.129D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=7.82D-06 DE=-1.01D-09 OVMax= 4.49D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  1.00D+00  2.11D+00  3.00D+00  2.70D+00  1.94D+00
 E= -2823.64088749017     Delta-E=       -0.000000000748 Rises=F Damp=F
 DIIS: error= 6.26D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088749017     IErMin=17 ErrMin= 5.82D-07
 ErrMax= 6.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 1.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-03-0.329D-03-0.347D-03-0.444D-03 0.125D-02-0.906D-03
 Coeff-Com:  0.312D-02 0.414D-02-0.112D-01 0.764D-03 0.161D-01 0.240D-01
 Coeff-Com: -0.988D-01-0.116D+00 0.229D+00 0.181D+00-0.146D+00-0.802D+00
 Coeff-Com:  0.382D-01 0.168D+01
 Coeff:      0.368D-03-0.329D-03-0.347D-03-0.444D-03 0.125D-02-0.906D-03
 Coeff:      0.312D-02 0.414D-02-0.112D-01 0.764D-03 0.161D-01 0.240D-01
 Coeff:     -0.988D-01-0.116D+00 0.229D+00 0.181D+00-0.146D+00-0.802D+00
 Coeff:      0.382D-01 0.168D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=8.17D-06 DE=-7.48D-10 OVMax= 4.93D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00
 E= -2823.64088749068     Delta-E=       -0.000000000507 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088749068     IErMin=20 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 9.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-03 0.279D-03-0.148D-03-0.973D-03-0.109D-02 0.359D-02
 Coeff-Com:  0.969D-02-0.105D-01-0.973D-02 0.280D-02 0.544D-01 0.211D-01
 Coeff-Com: -0.114D+00-0.516D-01 0.154D+00 0.217D+00-0.215D+00-0.666D+00
 Coeff-Com:  0.118D+00 0.149D+01
 Coeff:      0.241D-03 0.279D-03-0.148D-03-0.973D-03-0.109D-02 0.359D-02
 Coeff:      0.969D-02-0.105D-01-0.973D-02 0.280D-02 0.544D-01 0.211D-01
 Coeff:     -0.114D+00-0.516D-01 0.154D+00 0.217D+00-0.215D+00-0.666D+00
 Coeff:      0.118D+00 0.149D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.18D-08 MaxDP=6.61D-06 DE=-5.07D-10 OVMax= 3.82D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.72D-08    CP:  1.00D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00
 E= -2823.64088749116     Delta-E=       -0.000000000480 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088749116     IErMin=20 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 5.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-02 0.188D-02 0.168D-02-0.395D-02-0.800D-02 0.934D-02
 Coeff-Com:  0.193D-01-0.188D-01-0.372D-01 0.212D-01 0.142D+00 0.238D-01
 Coeff-Com: -0.271D+00-0.527D-01 0.286D+00 0.513D+00-0.403D+00-0.123D+01
 Coeff-Com:  0.576D+00 0.143D+01
 Coeff:     -0.192D-02 0.188D-02 0.168D-02-0.395D-02-0.800D-02 0.934D-02
 Coeff:      0.193D-01-0.188D-01-0.372D-01 0.212D-01 0.142D+00 0.238D-01
 Coeff:     -0.271D+00-0.527D-01 0.286D+00 0.513D+00-0.403D+00-0.123D+01
 Coeff:      0.576D+00 0.143D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.23D-08 MaxDP=7.00D-06 DE=-4.80D-10 OVMax= 3.83D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00
 E= -2823.64088749126     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 9.20D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088749126     IErMin=20 ErrMin= 9.20D-08
 ErrMax= 9.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-04 0.591D-04-0.166D-03-0.232D-02-0.129D-02 0.676D-02
 Coeff-Com: -0.126D-02-0.710D-02-0.474D-02 0.221D-01 0.160D-01-0.276D-01
 Coeff-Com: -0.380D-01-0.757D-02 0.121D+00 0.121D+00-0.197D+00-0.357D+00
 Coeff-Com:  0.201D+00 0.116D+01
 Coeff:      0.634D-04 0.591D-04-0.166D-03-0.232D-02-0.129D-02 0.676D-02
 Coeff:     -0.126D-02-0.710D-02-0.474D-02 0.221D-01 0.160D-01-0.276D-01
 Coeff:     -0.380D-01-0.757D-02 0.121D+00 0.121D+00-0.197D+00-0.357D+00
 Coeff:      0.201D+00 0.116D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=2.48D-06 DE=-1.00D-10 OVMax= 1.30D-05

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.84D+00
 E= -2823.64088749134     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64088749134     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.824D-04 0.660D-03 0.651D-03-0.272D-02-0.178D-02 0.432D-02
 Coeff-Com:  0.666D-02-0.116D-01-0.260D-01 0.138D-01 0.492D-01-0.207D-01
 Coeff-Com: -0.724D-01-0.105D-01 0.151D+00 0.626D-01-0.253D+00-0.109D+00
 Coeff-Com:  0.463D+00 0.756D+00
 Coeff:     -0.824D-04 0.660D-03 0.651D-03-0.272D-02-0.178D-02 0.432D-02
 Coeff:      0.666D-02-0.116D-01-0.260D-01 0.138D-01 0.492D-01-0.207D-01
 Coeff:     -0.724D-01-0.105D-01 0.151D+00 0.626D-01-0.253D+00-0.109D+00
 Coeff:      0.463D+00 0.756D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=8.35D-09 MaxDP=6.60D-07 DE=-7.46D-11 OVMax= 3.39D-06

 Error on total polarization charges =  0.00905
 SCF Done:  E(UBHandHLYP) =  -2823.64088749     A.U. after   30 cycles
            NFock= 30  Conv=0.84D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819682579331D+03 PE=-1.003194712580D+04 EE= 2.711231167975D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7980
 Leave Link  502 at Thu Apr  1 02:50:38 2021, MaxMem=  4294967296 cpu:      6942.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.41160678D+02


 **** Warning!!: The largest beta MO coefficient is  0.40936620D+02

 Leave Link  801 at Thu Apr  1 02:50:38 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 02:50:41 2021, MaxMem=  4294967296 cpu:        36.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 02:50:41 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 02:57:22 2021, MaxMem=  4294967296 cpu:      6376.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.74D+01 1.80D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.72D+00 4.43D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.14D-01 6.45D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.85D-03 7.37D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.05D-05 4.55D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.07D-07 4.12D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.71D-09 4.58D-06.
     47 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.88D-11 4.15D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 2.96D-13 3.93D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.68D-15 3.11D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.60D-14 9.00D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 8.54D-16 2.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   710 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      146.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 03:30:50 2021, MaxMem=  4294967296 cpu:     31996.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Thu Apr  1 03:31:03 2021, MaxMem=  4294967296 cpu:       196.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 03:31:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 03:36:12 2021, MaxMem=  4294967296 cpu:      4832.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.30613606D+00-3.32194458D+00 1.96012994D+00
 Polarizability= 1.51860604D+02 3.74058334D+00 1.46547749D+02
                -7.13259905D+00-6.64366513D+00 1.42149440D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000069733    0.000504118   -0.000559294
      2        6           0.000138466   -0.000972021    0.000088776
      3        7           0.000447309   -0.000315299   -0.000102657
      4        1          -0.000211625    0.000105216    0.000345265
      5        1           0.000262343    0.000169995   -0.000192104
      6        1          -0.000153670   -0.000164890    0.000146037
      7        1          -0.000505948   -0.000220754    0.000276458
      8        8          -0.000141950    0.000500981    0.000011019
      9        8           0.000166972    0.000588897    0.000039214
     10        1          -0.000107076   -0.000335202    0.000071634
     11        1          -0.000042677    0.000207738    0.000051929
     12        6           0.000166992    0.002259975   -0.000386698
     13        6          -0.000474731   -0.000583896    0.000462107
     14        7          -0.000451468   -0.000054668   -0.000044835
     15        1          -0.000033548    0.000018204    0.000016970
     16        1           0.000694760    0.000280906    0.000382960
     17        1           0.000250479   -0.000081116    0.000062441
     18        1          -0.000001079   -0.000273788   -0.000396617
     19        1           0.000293160   -0.000033979   -0.000052778
     20        8           0.000702702   -0.001299466   -0.001899242
     21        1          -0.000787475   -0.000713649    0.001239654
     22        8          -0.000549390   -0.000051229   -0.000503327
     23        1           0.000190141    0.000285003    0.000319390
     24        8           0.000648702    0.000473755    0.000314910
     25        1          -0.000169776    0.000026227   -0.000116282
     26        1          -0.000265780   -0.000260670    0.000035152
     27        8           0.000445120    0.000188907    0.000646327
     28        1          -0.000276796   -0.000080427   -0.000178823
     29        1           0.000985815    0.000182221   -0.000321977
     30       29          -0.001507941    0.000131357    0.000267338
     31       17           0.000357703   -0.000482446   -0.000022949
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002259975 RMS     0.000524446
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 03:36:12 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002999019 RMS     0.000522818
 Search for a local minimum.
 Step number  11 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52282D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.68D-03 DEPred=-2.47D-03 R= 6.82D-01
 TightC=F SS=  1.41D+00  RLast= 6.11D-01 DXNew= 4.2426D-01 1.8320D+00
 Trust test= 6.82D-01 RLast= 6.11D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  0  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00043   0.00084   0.00153   0.00165   0.00224
     Eigenvalues ---    0.00261   0.00385   0.00444   0.00624   0.00789
     Eigenvalues ---    0.00906   0.00914   0.01463   0.01744   0.01919
     Eigenvalues ---    0.02307   0.02795   0.03544   0.03804   0.03955
     Eigenvalues ---    0.04037   0.04081   0.04190   0.04396   0.04586
     Eigenvalues ---    0.04750   0.05060   0.05248   0.05297   0.05506
     Eigenvalues ---    0.05677   0.06290   0.06646   0.07021   0.07547
     Eigenvalues ---    0.07714   0.07817   0.08573   0.09113   0.09842
     Eigenvalues ---    0.10026   0.10342   0.10743   0.11059   0.11835
     Eigenvalues ---    0.12269   0.12378   0.13687   0.14407   0.14632
     Eigenvalues ---    0.15508   0.16678   0.16884   0.17204   0.19503
     Eigenvalues ---    0.20762   0.22248   0.23075   0.23878   0.26637
     Eigenvalues ---    0.31195   0.31655   0.31753   0.32414   0.33296
     Eigenvalues ---    0.34746   0.35019   0.36421   0.36849   0.37156
     Eigenvalues ---    0.37538   0.37889   0.44451   0.44964   0.45157
     Eigenvalues ---    0.45985   0.46409   0.46720   0.46764   0.46956
     Eigenvalues ---    0.49686   0.55757   0.55998   0.56542   0.56562
     Eigenvalues ---    0.66914   0.69915
 RFO step:  Lambda=-8.60244449D-04 EMin= 4.26618268D-04
 Quintic linear search produced a step of -0.11242.
 Iteration  1 RMS(Cart)=  0.06825402 RMS(Int)=  0.00426690
 Iteration  2 RMS(Cart)=  0.00989701 RMS(Int)=  0.00015170
 Iteration  3 RMS(Cart)=  0.00019424 RMS(Int)=  0.00012040
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00012040
 ITry= 1 IFail=0 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89464  -0.00024   0.00020   0.00097   0.00117   2.89582
    R2        2.79504  -0.00004   0.00030  -0.00036  -0.00007   2.79497
    R3        2.04476   0.00018   0.00003   0.00052   0.00055   2.04531
    R4        2.04166  -0.00004  -0.00010  -0.00005  -0.00016   2.04150
    R5        2.54744   0.00040   0.00029   0.00185   0.00214   2.54958
    R6        2.66262  -0.00055  -0.00018  -0.00141  -0.00159   2.66103
    R7        2.06244   0.00019  -0.00030   0.00109   0.00080   2.06324
    R8        1.91098   0.00007  -0.00012  -0.00012  -0.00024   1.91074
    R9        1.90932   0.00014  -0.00022   0.00075   0.00053   1.90985
   R10        3.84741   0.00017   0.00301  -0.01152  -0.00851   3.83890
   R11        1.80376  -0.00012  -0.00001   0.00023   0.00022   1.80398
   R12        2.90925  -0.00039   0.00056  -0.00252  -0.00196   2.90729
   R13        2.60811   0.00137  -0.00085   0.00813   0.00728   2.61539
   R14        2.56113   0.00021  -0.00113  -0.00342  -0.00456   2.55657
   R15        2.06428   0.00025  -0.00055   0.00208   0.00153   2.06581
   R16        2.80466   0.00048  -0.00037   0.00096   0.00059   2.80525
   R17        2.03892   0.00001  -0.00004   0.00026   0.00022   2.03914
   R18        2.04439  -0.00050   0.00019  -0.00138  -0.00119   2.04321
   R19        1.91695   0.00022   0.00011   0.00066   0.00077   1.91772
   R20        1.91642   0.00015  -0.00038   0.00023  -0.00015   1.91627
   R21        1.92137  -0.00008  -0.00004   0.00089   0.00085   1.92222
   R22        1.81606  -0.00109  -0.00025   0.00056   0.00031   1.81636
   R23        3.85574  -0.00021   0.00405  -0.16786  -0.16381   3.69193
   R24        1.80847  -0.00002  -0.00003  -0.00042  -0.00045   1.80802
   R25        1.80650   0.00005   0.00010  -0.00037  -0.00027   1.80623
   R26        3.80459   0.00028   0.00390  -0.00064   0.00326   3.80784
   R27        1.80962   0.00008   0.00003   0.00081   0.00084   1.81046
   R28        1.84093  -0.00086  -0.00018  -0.00091  -0.00109   1.83984
   R29        3.85048   0.00056   0.00308   0.00882   0.01190   3.86238
   R30        4.25482  -0.00012  -0.00113   0.00447   0.00334   4.25816
    A1        1.94023   0.00000  -0.00183   0.00791   0.00608   1.94630
    A2        1.88149   0.00028  -0.00015   0.00215   0.00199   1.88349
    A3        1.90939  -0.00018   0.00030  -0.00272  -0.00241   1.90698
    A4        1.91424  -0.00026   0.00099  -0.00316  -0.00218   1.91206
    A5        1.91098   0.00015   0.00058  -0.00238  -0.00180   1.90918
    A6        1.90708   0.00000   0.00011  -0.00188  -0.00176   1.90532
    A7        1.92198  -0.00039  -0.00222   0.00780   0.00557   1.92755
    A8        1.87882   0.00019  -0.00070   0.00432   0.00362   1.88243
    A9        1.88909   0.00003   0.00108  -0.00359  -0.00251   1.88659
   A10        1.96965  -0.00002   0.00022   0.00082   0.00103   1.97068
   A11        1.86875   0.00010   0.00138  -0.00632  -0.00494   1.86381
   A12        1.93443   0.00009   0.00023  -0.00317  -0.00293   1.93149
   A13        1.88300   0.00018  -0.00138   0.00352   0.00213   1.88514
   A14        1.87522  -0.00026   0.00059  -0.00453  -0.00398   1.87124
   A15        2.11371  -0.00085  -0.00358  -0.00183  -0.00542   2.10829
   A16        1.81911  -0.00009  -0.00002  -0.00079  -0.00079   1.81832
   A17        1.87199   0.00035   0.00304   0.00568   0.00876   1.88075
   A18        1.87972   0.00075   0.00175  -0.00197  -0.00024   1.87948
   A19        1.93892  -0.00030   0.00032  -0.00429  -0.00398   1.93495
   A20        1.95076  -0.00028  -0.00252  -0.00508  -0.00760   1.94316
   A21        1.85115   0.00080  -0.00181   0.01537   0.01359   1.86474
   A22        1.91623  -0.00070  -0.00033  -0.00739  -0.00773   1.90850
   A23        2.01492  -0.00041   0.00083   0.00005   0.00094   2.01586
   A24        1.86899   0.00042   0.00221   0.00188   0.00405   1.87304
   A25        1.85895   0.00013   0.00166  -0.00562  -0.00391   1.85503
   A26        1.90093  -0.00034  -0.00154  -0.00550  -0.00704   1.89389
   A27        1.94100   0.00002   0.00057   0.00093   0.00150   1.94251
   A28        1.91282   0.00043  -0.00180   0.00706   0.00524   1.91807
   A29        1.89968   0.00029   0.00018   0.00306   0.00325   1.90294
   A30        1.88340  -0.00019   0.00147  -0.00222  -0.00073   1.88268
   A31        1.92487  -0.00022   0.00111  -0.00351  -0.00240   1.92247
   A32        1.96024   0.00011  -0.00059   0.00093   0.00034   1.96058
   A33        1.93556   0.00024  -0.00037   0.00532   0.00495   1.94052
   A34        1.92563   0.00027  -0.00030  -0.00568  -0.00598   1.91965
   A35        1.87244  -0.00012   0.00074   0.00033   0.00106   1.87349
   A36        1.88009  -0.00017   0.00002   0.00078   0.00080   1.88089
   A37        1.88713  -0.00037   0.00056  -0.00174  -0.00117   1.88596
   A38        1.93728  -0.00300  -0.00109  -0.01491  -0.01600   1.92129
   A39        2.71885   0.00013   0.00851   0.09132   0.09983   2.81868
   A40        1.87562   0.00018  -0.00011   0.00430   0.00408   1.87970
   A41        1.95797   0.00016  -0.00124   0.01204   0.01071   1.96869
   A42        2.18968  -0.00018  -0.00276   0.00828   0.00543   2.19511
   A43        1.86352  -0.00082  -0.00737   0.02085   0.01332   1.87684
   A44        2.06830   0.00009   0.01396  -0.05097  -0.03716   2.03114
   A45        1.70468   0.00097  -0.00126   0.03805   0.03677   1.74145
   A46        1.89065  -0.00017  -0.00128  -0.00362  -0.00500   1.88564
   A47        1.95053   0.00051   0.00222  -0.01014  -0.00812   1.94242
   A48        1.97922  -0.00048  -0.00613   0.00869   0.00280   1.98202
   A49        1.59425  -0.00006  -0.00219   0.00592   0.00446   1.59871
   A50        1.53855   0.00047  -0.00159   0.00813   0.00689   1.54544
   A51        1.56795   0.00045  -0.00180   0.00329   0.00188   1.56983
   A52        1.57532  -0.00084   0.00556  -0.01880  -0.01323   1.56209
   A53        3.11387  -0.00038   0.00397  -0.01066  -0.00634   3.10753
   A54        3.14328  -0.00039   0.00377  -0.01550  -0.01135   3.13192
   A55        3.09583  -0.00003  -0.00611  -0.02595  -0.03225   3.06358
   A56        3.29090  -0.00043  -0.00836  -0.05139  -0.06007   3.23083
    D1       -1.30498  -0.00033   0.00475  -0.05766  -0.05290  -1.35788
    D2        0.84890  -0.00048   0.00324  -0.04898  -0.04574   0.80316
    D3        2.94076  -0.00026   0.00372  -0.05232  -0.04860   2.89216
    D4        2.87967  -0.00020   0.00472  -0.05987  -0.05516   2.82452
    D5       -1.24964  -0.00035   0.00320  -0.05120  -0.04799  -1.29763
    D6        0.84222  -0.00013   0.00368  -0.05453  -0.05085   0.79137
    D7        0.80764  -0.00026   0.00451  -0.05735  -0.05284   0.75479
    D8        2.96151  -0.00041   0.00299  -0.04867  -0.04568   2.91583
    D9       -1.22981  -0.00018   0.00347  -0.05201  -0.04854  -1.27835
   D10       -1.22201  -0.00020  -0.00443   0.03319   0.02877  -1.19323
   D11        3.10911  -0.00006  -0.00404   0.03460   0.03057   3.13967
   D12        0.94176  -0.00021  -0.00424   0.04310   0.03885   0.98061
   D13        0.85703  -0.00001  -0.00514   0.03878   0.03365   0.89069
   D14       -1.09504   0.00013  -0.00474   0.04018   0.03545  -1.05959
   D15        3.02080  -0.00001  -0.00494   0.04868   0.04373   3.06453
   D16        2.94950  -0.00008  -0.00402   0.03307   0.02906   2.97856
   D17        0.99742   0.00006  -0.00362   0.03448   0.03086   1.02829
   D18       -1.16992  -0.00008  -0.00382   0.04298   0.03914  -1.13078
   D19        2.64315   0.00024   0.00145   0.01457   0.01601   2.65916
   D20       -1.51554  -0.00014  -0.00167   0.02788   0.02622  -1.48932
   D21        0.58028   0.00004   0.00043   0.01810   0.01853   0.59881
   D22        1.41364   0.00008   0.00031   0.06439   0.06457   1.47821
   D23       -1.57883  -0.00033  -0.00846   0.01355   0.00521  -1.57363
   D24       -2.70062   0.00000  -0.00162   0.07327   0.07154  -2.62908
   D25        0.59008  -0.00041  -0.01040   0.02243   0.01218   0.60227
   D26       -0.75160   0.00041   0.00069   0.07410   0.07464  -0.67696
   D27        2.53911   0.00000  -0.00809   0.02326   0.01528   2.55439
   D28       -0.89407   0.00025  -0.00016   0.04595   0.04577  -0.84830
   D29       -2.98758   0.00010   0.00026   0.04512   0.04535  -2.94222
   D30        1.16272   0.00007  -0.00029   0.04411   0.04378   1.20650
   D31       -3.10393   0.00038   0.00163   0.03828   0.03992  -3.06401
   D32        1.08574   0.00023   0.00204   0.03745   0.03951   1.12525
   D33       -1.04715   0.00020   0.00150   0.03644   0.03793  -1.00921
   D34        1.17731   0.00014   0.00080   0.04028   0.04111   1.21842
   D35       -0.91620  -0.00001   0.00122   0.03946   0.04070  -0.87550
   D36       -3.04909  -0.00004   0.00067   0.03845   0.03912  -3.00996
   D37       -1.32620  -0.00138  -0.01726  -0.09933  -0.11659  -1.44279
   D38        0.79143  -0.00084  -0.02103  -0.08273  -0.10374   0.68769
   D39        2.85774  -0.00063  -0.01676  -0.08847  -0.10525   2.75250
   D40       -1.24830   0.00001   0.00202  -0.03824  -0.03621  -1.28451
   D41        2.93996  -0.00008   0.00173  -0.04299  -0.04126   2.89870
   D42        0.84949   0.00005   0.00146  -0.04055  -0.03908   0.81041
   D43        0.87060   0.00000   0.00189  -0.03859  -0.03669   0.83391
   D44       -1.22432  -0.00009   0.00160  -0.04333  -0.04174  -1.26606
   D45        2.96839   0.00004   0.00133  -0.04089  -0.03956   2.92884
   D46        2.95961  -0.00021   0.00420  -0.04234  -0.03814   2.92147
   D47        0.86468  -0.00030   0.00391  -0.04709  -0.04319   0.82149
   D48       -1.22579  -0.00017   0.00364  -0.04464  -0.04101  -1.26680
   D49       -1.16861  -0.00225   0.03203   0.11935   0.15138  -1.01723
   D50        2.67135  -0.00062  -0.01904  -0.09025  -0.10920   2.56215
   D51       -1.47373  -0.00147  -0.01748  -0.11351  -0.13062  -1.60435
   D52        0.65470  -0.00132  -0.01897  -0.10052  -0.11993   0.53477
   D53        3.13362   0.00015   0.00170   0.01603   0.01755  -3.13202
   D54       -0.05734   0.00007  -0.00390  -0.01017  -0.01383  -0.07117
   D55        0.80363  -0.00016   0.00673  -0.01819  -0.01170   0.79194
   D56       -2.38732  -0.00024   0.00113  -0.04439  -0.04308  -2.43040
   D57       -1.60693  -0.00096  -0.01251  -0.00844  -0.02112  -1.62805
   D58        1.58042  -0.00093  -0.00640   0.01751   0.01113   1.59155
   D59        2.72941  -0.00066  -0.00430  -0.04704  -0.05145   2.67796
   D60       -0.36643  -0.00063   0.00181  -0.02109  -0.01920  -0.38563
   D61        0.58627  -0.00046   0.00024  -0.04096  -0.04071   0.54556
   D62       -2.50957  -0.00043   0.00635  -0.01501  -0.00846  -2.51803
         Item               Value     Threshold  Converged?
 Maximum Force            0.002999     0.000450     NO 
 RMS     Force            0.000523     0.000300     NO 
 Maximum Displacement     0.228795     0.001800     NO 
 RMS     Displacement     0.073737     0.001200     NO 
 Predicted change in Energy=-5.600287D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 03:36:13 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.086766   -0.754869    1.025358
      2          6           0       -3.378558   -1.085559   -0.442208
      3          7           0       -1.633830   -0.639922    1.276965
      4          1           0       -3.498000   -1.549848    1.633911
      5          1           0       -3.570240    0.175998    1.283862
      6          1           0       -1.225756   -1.559779    1.178463
      7          1           0       -1.516342   -0.420515    2.256491
      8          8           0       -3.256340    0.018916   -1.207382
      9          8           0       -2.508706   -2.121873   -0.832484
     10          1           0       -4.419206   -1.407344   -0.516853
     11          1           0       -2.894443   -2.644067   -1.532358
     12          6           0        2.662924   -0.714026    0.862541
     13          6           0        3.705370    0.069747    0.046516
     14          7           0        4.709133   -0.888658   -0.480341
     15          1           0        4.207308    0.805598    0.655587
     16          1           0        3.228123    0.547866   -0.797681
     17          1           0        5.337371   -1.225121    0.242126
     18          1           0        5.279434   -0.462103   -1.202210
     19          1           0        4.240430   -1.695825   -0.884675
     20          8           0        2.202569   -1.816879    0.164498
     21          1           0        1.508392   -1.554613   -0.446402
     22          8           0        1.714297    0.172941    1.241598
     23          1           0        3.124764   -1.080995    1.782909
     24          8           0       -0.962174    2.176640    1.454494
     25          1           0       -0.554082    3.003899    1.200531
     26          1           0       -0.965783    2.135503    2.409418
     27          8           0       -0.161943   -0.825870   -1.150529
     28          1           0        0.023306   -0.466753   -2.019198
     29          1           0       -0.904705   -1.449718   -1.234313
     30         29           0       -0.493583    0.661057    0.212015
     31         17           0        0.638155    2.095201   -1.107021
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532400   0.000000
     3  N    1.479034   2.489623   0.000000
     4  H    1.082332   2.130751   2.104877   0.000000
     5  H    1.080317   2.146528   2.101299   1.762470   0.000000
     6  H    2.033391   2.736058   1.011120   2.317461   2.919013
     7  H    2.023292   3.345610   1.010651   2.364311   2.349539
     8  O    2.369098   1.349182   3.039504   3.254591   2.515850
     9  O    2.377905   1.408157   2.722381   2.718275   3.299391
    10  H    2.139985   1.091818   3.400741   2.344080   2.543676
    11  H    3.185588   1.962586   3.673968   3.403947   4.042346
    12  C    5.752140   6.191923   4.317329   6.265029   6.310467
    13  C    6.911674   7.194138   5.524915   7.551917   7.380841
    14  N    7.941100   8.090178   6.586590   8.500839   8.531936
    15  H    7.468287   7.894745   6.049341   8.116466   7.828243
    16  H    6.700628   6.814886   5.417894   7.453440   7.119610
    17  H    8.473528   8.743867   7.071845   8.950212   9.077108
    18  H    8.662625   8.713617   7.346505   9.288171   9.214361
    19  H    7.630297   7.656186   6.347798   8.139280   8.319426
    20  O    5.463150   5.661440   4.164225   5.892959   6.208853
    21  H    4.890926   4.909411   3.698678   5.421411   5.637494
    22  O    4.894671   5.509646   3.445570   5.503631   5.284708
    23  H    6.266048   6.873454   4.805699   6.641011   6.830239
    24  O    3.645791   4.480885   2.900975   4.511022   3.291458
    25  H    4.535804   5.234494   3.801201   5.439769   4.135358
    26  H    3.842973   4.932393   3.071111   4.538210   3.448150
    27  O    3.646110   3.303902   2.844952   4.405284   4.306563
    28  H    4.361752   3.800329   3.693342   5.188246   4.923099
    29  H    3.217191   2.622974   2.737500   3.868063   4.011139
    30  Cu   3.064469   3.435369   2.031459   3.992044   3.293928
    31  Cl   5.152182   5.166546   4.280911   6.156855   5.206750
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595151   0.000000
     8  O    3.508248   3.901167   0.000000
     9  O    2.450677   3.663491   2.298365   0.000000
    10  H    3.618764   4.134233   1.965529   2.064022   0.000000
    11  H    3.362849   4.604207   2.707039   0.954623   2.210348
    12  C    3.992109   4.415372   6.313436   5.621467   7.248447
    13  C    5.315323   5.691276   7.073913   6.647599   8.276951
    14  N    6.198786   6.816594   8.049910   7.330895   9.143137
    15  H    5.948663   6.068478   7.732759   7.475914   8.982677
    16  H    5.308893   5.725005   6.518888   6.327710   7.898313
    17  H    6.638024   7.188772   8.803441   7.969936   9.787750
    18  H    7.013558   7.625412   8.549318   7.971615   9.768665
    19  H    5.844163   6.680851   7.697145   6.762771   8.672244
    20  O    3.584360   4.489607   5.920464   4.825257   6.669323
    21  H    3.180532   4.211987   5.075211   4.075282   5.929846
    22  O    3.413242   3.437911   5.543326   5.234667   6.573379
    23  H    4.418328   4.711729   7.132330   6.297594   7.893472
    24  O    3.755861   2.774079   4.123658   5.108741   5.355579
    25  H    4.612894   3.710473   4.691521   5.850406   6.111274
    26  H    3.903581   2.619109   4.775755   5.569182   5.748127
    27  O    2.663555   3.688699   3.208144   2.699642   4.343264
    28  H    3.602763   4.544686   3.413356   3.249430   4.783060
    29  H    2.436529   3.690402   2.772688   1.784959   3.587236
    30  Cu   2.530259   2.528975   3.171728   3.591155   4.496671
    31  Cl   4.696432   4.720582   4.414536   5.268948   6.180050
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.351766   0.000000
    13  C    7.308568   1.538470   0.000000
    14  N    7.874171   2.453732   1.484473   0.000000
    15  H    8.192812   2.176513   1.079067   2.100634   0.000000
    16  H    6.943630   2.160592   1.081218   2.087510   1.771219
    17  H    8.539612   2.792633   2.092457   1.014815   2.360469
    18  H    8.466536   3.342572   2.078427   1.014045   2.491572
    19  H    7.226692   2.550533   2.066555   1.017196   2.937792
    20  O    5.435356   1.384007   2.414888   2.749595   3.337294
    21  H    4.663815   1.937231   2.776369   3.269463   3.750883
    22  O    6.072138   1.352881   2.324486   3.614015   2.637947
    23  H    7.047344   1.093179   2.162491   2.769389   2.449895
    24  O    5.991174   4.674151   5.311060   6.730777   5.407545
    25  H    6.696679   4.928116   5.299427   6.758607   5.272601
    26  H    6.488577   4.866226   5.627639   7.049889   5.621871
    27  O    3.304268   3.470567   4.146222   4.917365   5.001410
    28  H    3.673006   3.915756   4.255890   4.950057   5.126327
    29  H    2.339735   4.203096   5.020168   5.691963   5.898377
    30  Cu   4.441938   3.503936   4.243611   5.472588   4.723984
    31  Cl   5.926282   3.983794   3.852391   5.086158   4.184342
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.945099   0.000000
    18  H    2.321973   1.634521   0.000000
    19  H    2.463023   1.641500   1.643906   0.000000
    20  O    2.751284   3.191111   3.629105   2.295276   0.000000
    21  H    2.738848   3.904320   3.998196   2.770569   0.961178
    22  O    2.567273   4.010010   4.368715   3.794030   2.314721
    23  H    3.053410   2.700077   3.733170   2.956134   2.002804
    24  O    5.028298   7.261272   7.278647   6.894547   5.256222
    25  H    4.932547   7.315215   7.198350   7.030138   5.649105
    26  H    5.513159   7.464630   7.667734   7.254983   5.540708
    27  O    3.674806   5.686946   5.453768   4.495374   2.881374
    28  H    3.576648   5.824775   5.319245   4.536728   3.367575
    29  H    4.610993   6.418242   6.262586   5.162870   3.427336
    30  Cu   3.857900   6.128507   6.048904   5.400787   3.662193
    31  Cl   3.032799   5.909938   5.300031   5.234281   4.400968
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.424084   0.000000
    23  H    2.794066   1.963362   0.000000
    24  O    4.862032   3.350169   5.236707   0.000000
    25  H    5.267469   3.627886   5.528059   0.956763   0.000000
    26  H    5.281498   3.521120   5.241274   0.955816   1.544350
    27  O    1.953684   3.200027   4.412776   4.054822   4.510920
    28  H    2.421283   3.728465   4.944932   4.474956   4.769220
    29  H    2.540639   3.952509   5.047396   4.514804   5.087839
    30  Cu   3.057877   2.484559   4.312179   2.015024   2.543568
    31  Cl   3.809839   3.220120   4.962170   3.021431   2.751719
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.699906   0.000000
    28  H    5.230935   0.958054   0.000000
    29  H    5.112174   0.973602   1.563160   0.000000
    30  Cu   2.688038   2.043885   2.552928   2.591574   0.000000
    31  Cl   3.865176   3.028978   2.788138   3.868213   2.253321
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.109018   -0.545063    1.095355
      2          6           0       -3.418869   -1.040941   -0.321101
      3          7           0       -1.651912   -0.443579    1.327912
      4          1           0       -3.539534   -1.248703    1.796061
      5          1           0       -3.563799    0.423957    1.241157
      6          1           0       -1.271242   -1.380229    1.339802
      7          1           0       -1.522376   -0.111631    2.273663
      8          8           0       -3.269195   -0.040486   -1.213838
      9          8           0       -2.581706   -2.141816   -0.585941
     10          1           0       -4.468822   -1.338562   -0.354070
     11          1           0       -2.986507   -2.732722   -1.217028
     12          6           0        2.638388   -0.693508    0.915363
     13          6           0        3.698299   -0.044515    0.008564
     14          7           0        4.670770   -1.088434   -0.401549
     15          1           0        4.224907    0.744073    0.523538
     16          1           0        3.230161    0.342564   -0.885890
     17          1           0        5.293223   -1.354020    0.354669
     18          1           0        5.248945   -0.768691   -1.170811
     19          1           0        4.176517   -1.924171   -0.704774
     20          8           0        2.142192   -1.858194    0.356104
     21          1           0        1.452334   -1.650889   -0.280279
     22          8           0        1.718094    0.260139    1.187211
     23          1           0        3.094793   -0.960685    1.872103
     24          8           0       -0.897913    2.352887    1.163838
     25          1           0       -0.467523    3.131255    0.811272
     26          1           0       -0.897113    2.426906    2.116784
     27          8           0       -0.200290   -0.963127   -1.063033
     28          1           0       -0.009812   -0.716596   -1.969018
     29          1           0       -0.961291   -1.570364   -1.069442
     30         29           0       -0.480719    0.685857    0.111562
     31         17           0        0.684337    1.917159   -1.373024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7043934      0.2961359      0.2605263
 Leave Link  202 at Thu Apr  1 03:36:13 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1673.6596485969 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2361
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    311.948 Ang**2
 GePol: Cavity volume                                =    324.124 Ang**3
 Leave Link  301 at Thu Apr  1 03:36:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.75D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 03:36:15 2021, MaxMem=  4294967296 cpu:        28.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 03:36:15 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999669    0.025653    0.001522   -0.001509 Ang=   2.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41194012813    
 Leave Link  401 at Thu Apr  1 03:36:20 2021, MaxMem=  4294967296 cpu:        71.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16722963.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.55D-15 for   2344.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1868   1165.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2344.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.17D-12 for   2255   1302.
 E= -2823.63016722349    
 DIIS: error= 1.81D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.63016722349     IErMin= 1 ErrMin= 1.81D-03
 ErrMax= 1.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.05D-04 MaxDP=3.56D-02              OVMax= 1.68D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.04D-04    CP:  9.96D-01
 E= -2823.64076706783     Delta-E=       -0.010599844344 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64076706783     IErMin= 2 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-04 BMatP= 3.04D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com: -0.116D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.116D+00 0.112D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.24D-05 MaxDP=3.88D-03 DE=-1.06D-02 OVMax= 5.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.81D-05    CP:  9.96D-01  1.09D+00
 E= -2823.64114908793     Delta-E=       -0.000382020099 Rises=F Damp=F
 DIIS: error= 2.52D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64114908793     IErMin= 3 ErrMin= 2.52D-04
 ErrMax= 2.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 9.25D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03
 Coeff-Com: -0.644D-01 0.477D+00 0.587D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.643D-01 0.476D+00 0.588D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=1.03D-03 DE=-3.82D-04 OVMax= 2.12D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  9.96D-01  1.09D+00  9.55D-01
 E= -2823.64121868856     Delta-E=       -0.000069600625 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64121868856     IErMin= 4 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 3.73D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.734D-03-0.528D-01 0.198D+00 0.854D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.733D-03-0.527D-01 0.198D+00 0.854D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=4.22D-04 DE=-6.96D-05 OVMax= 2.31D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.38D-06    CP:  9.96D-01  1.09D+00  1.03D+00  1.15D+00
 E= -2823.64123968934     Delta-E=       -0.000021000786 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64123968934     IErMin= 5 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 4.49D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.659D-02-0.759D-01 0.506D-01 0.469D+00 0.550D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.658D-02-0.758D-01 0.506D-01 0.468D+00 0.550D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=3.18D-04 DE=-2.10D-05 OVMax= 1.12D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  9.96D-01  1.09D+00  1.06D+00  1.21D+00  1.13D+00
 E= -2823.64124718151     Delta-E=       -0.000007492169 Rises=F Damp=F
 DIIS: error= 9.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64124718151     IErMin= 6 ErrMin= 9.44D-05
 ErrMax= 9.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 1.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-02-0.222D-02-0.101D+00-0.330D+00 0.178D+00 0.125D+01
 Coeff:      0.248D-02-0.222D-02-0.101D+00-0.330D+00 0.178D+00 0.125D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.56D-06 MaxDP=4.87D-04 DE=-7.49D-06 OVMax= 2.32D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  9.96D-01  1.09D+00  1.09D+00  1.35D+00  1.55D+00
                    CP:  2.31D+00
 E= -2823.64125820162     Delta-E=       -0.000011020111 Rises=F Damp=F
 DIIS: error= 8.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64125820162     IErMin= 7 ErrMin= 8.12D-05
 ErrMax= 8.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 5.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-02 0.332D-01-0.449D-01-0.286D+00-0.173D+00 0.268D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.223D-02 0.332D-01-0.449D-01-0.286D+00-0.173D+00 0.268D+00
 Coeff:      0.120D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=4.30D-04 DE=-1.10D-05 OVMax= 1.87D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.00D-06    CP:  9.96D-01  1.09D+00  1.10D+00  1.44D+00  1.98D+00
                    CP:  3.00D+00  1.75D+00
 E= -2823.64126466909     Delta-E=       -0.000006467463 Rises=F Damp=F
 DIIS: error= 6.29D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64126466909     IErMin= 8 ErrMin= 6.29D-05
 ErrMax= 6.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02 0.127D-01 0.761D-02-0.229D-01-0.107D+00-0.198D+00
 Coeff-Com:  0.434D+00 0.875D+00
 Coeff:     -0.136D-02 0.127D-01 0.761D-02-0.229D-01-0.107D+00-0.198D+00
 Coeff:      0.434D+00 0.875D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.76D-06 MaxDP=2.37D-04 DE=-6.47D-06 OVMax= 1.16D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  9.96D-01  1.09D+00  1.11D+00  1.47D+00  2.14D+00
                    CP:  3.00D+00  2.20D+00  1.82D+00
 E= -2823.64126736032     Delta-E=       -0.000002691235 Rises=F Damp=F
 DIIS: error= 5.38D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64126736032     IErMin= 9 ErrMin= 5.38D-05
 ErrMax= 5.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.210D-01 0.242D-01 0.172D+00 0.105D+00-0.118D+00
 Coeff-Com: -0.782D+00-0.989D-01 0.172D+01
 Coeff:      0.144D-02-0.210D-01 0.242D-01 0.172D+00 0.105D+00-0.118D+00
 Coeff:     -0.782D+00-0.989D-01 0.172D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.08D-06 MaxDP=4.12D-04 DE=-2.69D-06 OVMax= 1.98D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  9.96D-01  1.09D+00  1.12D+00  1.49D+00  2.29D+00
                    CP:  3.00D+00  2.90D+00  3.00D+00  2.57D+00
 E= -2823.64127112621     Delta-E=       -0.000003765891 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64127112621     IErMin=10 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 8.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.137D-01-0.705D-02 0.192D-01 0.116D+00 0.180D+00
 Coeff-Com: -0.412D+00-0.878D+00 0.577D-02 0.199D+01
 Coeff:      0.143D-02-0.137D-01-0.705D-02 0.192D-01 0.116D+00 0.180D+00
 Coeff:     -0.412D+00-0.878D+00 0.577D-02 0.199D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=6.95D-04 DE=-3.77D-06 OVMax= 3.17D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  9.96D-01  1.09D+00  1.13D+00  1.54D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64127542133     Delta-E=       -0.000004295120 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64127542133     IErMin=11 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 5.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-03 0.102D-01-0.182D-01-0.111D+00-0.370D-01 0.141D+00
 Coeff-Com:  0.403D+00-0.231D+00-0.119D+01 0.682D+00 0.135D+01
 Coeff:     -0.517D-03 0.102D-01-0.182D-01-0.111D+00-0.370D-01 0.141D+00
 Coeff:      0.403D+00-0.231D+00-0.119D+01 0.682D+00 0.135D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.07D-06 MaxDP=6.41D-04 DE=-4.30D-06 OVMax= 2.68D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.41D-06    CP:  9.96D-01  1.09D+00  1.14D+00  1.59D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2823.64127751538     Delta-E=       -0.000002094051 Rises=F Damp=F
 DIIS: error= 9.96D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64127751538     IErMin=12 ErrMin= 9.96D-06
 ErrMax= 9.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 2.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-03 0.598D-02-0.366D-02-0.327D-01-0.430D-01 0.638D-02
 Coeff-Com:  0.195D+00 0.131D+00-0.300D+00-0.262D+00 0.333D+00 0.970D+00
 Coeff:     -0.465D-03 0.598D-02-0.366D-02-0.327D-01-0.430D-01 0.638D-02
 Coeff:      0.195D+00 0.131D+00-0.300D+00-0.262D+00 0.333D+00 0.970D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=2.19D-04 DE=-2.09D-06 OVMax= 8.19D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.57D-07    CP:  9.96D-01  1.09D+00  1.14D+00  1.60D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.32D+00
 E= -2823.64127794301     Delta-E=       -0.000000427633 Rises=F Damp=F
 DIIS: error= 9.41D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64127794301     IErMin=13 ErrMin= 9.41D-06
 ErrMax= 9.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 9.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.257D-02 0.516D-02 0.308D-01 0.891D-02-0.478D-01
 Coeff-Com: -0.105D+00 0.865D-01 0.371D+00-0.247D+00-0.454D+00 0.622D-01
 Coeff-Com:  0.129D+01
 Coeff:      0.106D-03-0.257D-02 0.516D-02 0.308D-01 0.891D-02-0.478D-01
 Coeff:     -0.105D+00 0.865D-01 0.371D+00-0.247D+00-0.454D+00 0.622D-01
 Coeff:      0.129D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=1.80D-04 DE=-4.28D-07 OVMax= 6.70D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.04D-07    CP:  9.96D-01  1.09D+00  1.15D+00  1.60D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.53D+00  2.38D+00
 E= -2823.64127825072     Delta-E=       -0.000000307700 Rises=F Damp=F
 DIIS: error= 8.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64127825072     IErMin=14 ErrMin= 8.98D-06
 ErrMax= 8.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 7.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-03-0.631D-02 0.379D-02 0.330D-01 0.477D-01-0.115D-01
 Coeff-Com: -0.201D+00-0.135D+00 0.323D+00 0.283D+00-0.400D+00-0.102D+01
 Coeff-Com:  0.945D-01 0.198D+01
 Coeff:      0.485D-03-0.631D-02 0.379D-02 0.330D-01 0.477D-01-0.115D-01
 Coeff:     -0.201D+00-0.135D+00 0.323D+00 0.283D+00-0.400D+00-0.102D+01
 Coeff:      0.945D-01 0.198D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.28D-04 DE=-3.08D-07 OVMax= 1.24D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.96D-01  1.09D+00  1.15D+00  1.62D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.89D+00  3.00D+00  3.00D+00
 E= -2823.64127872890     Delta-E=       -0.000000478184 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64127872890     IErMin=15 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 5.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03 0.360D-02-0.709D-02-0.423D-01-0.199D-01 0.728D-01
 Coeff-Com:  0.149D+00-0.112D+00-0.531D+00 0.367D+00 0.591D+00-0.784D-01
 Coeff-Com: -0.189D+01 0.969D-01 0.240D+01
 Coeff:     -0.149D-03 0.360D-02-0.709D-02-0.423D-01-0.199D-01 0.728D-01
 Coeff:      0.149D+00-0.112D+00-0.531D+00 0.367D+00 0.591D+00-0.784D-01
 Coeff:     -0.189D+01 0.969D-01 0.240D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.49D-06 MaxDP=6.14D-04 DE=-4.78D-07 OVMax= 2.31D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.12D-06    CP:  9.96D-01  1.09D+00  1.15D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64127928794     Delta-E=       -0.000000559037 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64127928794     IErMin=16 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03 0.277D-02-0.253D-02-0.183D-01-0.181D-01 0.124D-01
 Coeff-Com:  0.100D+00 0.294D-01-0.204D+00-0.432D-01 0.240D+00 0.358D+00
 Coeff-Com: -0.392D+00-0.737D+00 0.490D+00 0.118D+01
 Coeff:     -0.185D-03 0.277D-02-0.253D-02-0.183D-01-0.181D-01 0.124D-01
 Coeff:      0.100D+00 0.294D-01-0.204D+00-0.432D-01 0.240D+00 0.358D+00
 Coeff:     -0.392D+00-0.737D+00 0.490D+00 0.118D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=2.81D-04 DE=-5.59D-07 OVMax= 1.05D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.96D-01  1.09D+00  1.16D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00
 E= -2823.64127940550     Delta-E=       -0.000000117566 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64127940550     IErMin=17 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-04 0.986D-04 0.720D-03 0.343D-02-0.613D-03-0.138D-01
 Coeff-Com: -0.454D-03 0.368D-01 0.571D-01-0.996D-01-0.641D-01 0.132D+00
 Coeff-Com:  0.330D+00-0.245D+00-0.425D+00 0.344D+00 0.945D+00
 Coeff:     -0.302D-04 0.986D-04 0.720D-03 0.343D-02-0.613D-03-0.138D-01
 Coeff:     -0.454D-03 0.368D-01 0.571D-01-0.996D-01-0.641D-01 0.132D+00
 Coeff:      0.330D+00-0.245D+00-0.425D+00 0.344D+00 0.945D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.60D-07 MaxDP=8.04D-05 DE=-1.18D-07 OVMax= 3.03D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.96D-01  1.09D+00  1.16D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.26D+00
 E= -2823.64127942958     Delta-E=       -0.000000024080 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64127942958     IErMin=18 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 5.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-04-0.134D-02 0.134D-02 0.952D-02 0.830D-02-0.925D-02
 Coeff-Com: -0.482D-01-0.275D-02 0.109D+00-0.967D-03-0.135D+00-0.140D+00
 Coeff-Com:  0.263D+00 0.301D+00-0.340D+00-0.482D+00 0.241D+00 0.123D+01
 Coeff:      0.867D-04-0.134D-02 0.134D-02 0.952D-02 0.830D-02-0.925D-02
 Coeff:     -0.482D-01-0.275D-02 0.109D+00-0.967D-03-0.135D+00-0.140D+00
 Coeff:      0.263D+00 0.301D+00-0.340D+00-0.482D+00 0.241D+00 0.123D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.89D-07 MaxDP=6.00D-05 DE=-2.41D-08 OVMax= 2.25D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  9.96D-01  1.09D+00  1.16D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.44D+00  2.42D+00
 E= -2823.64127944871     Delta-E=       -0.000000019124 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64127944871     IErMin=19 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 4.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-04 0.715D-03-0.143D-02-0.897D-02-0.396D-02 0.187D-01
 Coeff-Com:  0.266D-01-0.321D-01-0.112D+00 0.950D-01 0.123D+00-0.533D-01
 Coeff-Com: -0.429D+00 0.959D-01 0.543D+00-0.115D+00-0.998D+00-0.565D+00
 Coeff-Com:  0.242D+01
 Coeff:     -0.273D-04 0.715D-03-0.143D-02-0.897D-02-0.396D-02 0.187D-01
 Coeff:      0.266D-01-0.321D-01-0.112D+00 0.950D-01 0.123D+00-0.533D-01
 Coeff:     -0.429D+00 0.959D-01 0.543D+00-0.115D+00-0.998D+00-0.565D+00
 Coeff:      0.242D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.03D-07 MaxDP=9.21D-05 DE=-1.91D-08 OVMax= 3.47D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.46D-07    CP:  9.96D-01  1.09D+00  1.16D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.69D+00  3.00D+00  3.00D+00
 E= -2823.64127947714     Delta-E=       -0.000000028435 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127947714     IErMin=20 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 3.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.796D-04 0.131D-02-0.161D-02-0.104D-01-0.786D-02 0.121D-01
 Coeff-Com:  0.485D-01-0.827D-02-0.115D+00 0.213D-01 0.147D+00 0.940D-01
 Coeff-Com: -0.320D+00-0.241D+00 0.425D+00 0.418D+00-0.370D+00-0.138D+01
 Coeff-Com:  0.468D+00 0.182D+01
 Coeff:     -0.796D-04 0.131D-02-0.161D-02-0.104D-01-0.786D-02 0.121D-01
 Coeff:      0.485D-01-0.827D-02-0.115D+00 0.213D-01 0.147D+00 0.940D-01
 Coeff:     -0.320D+00-0.241D+00 0.425D+00 0.418D+00-0.370D+00-0.138D+01
 Coeff:      0.468D+00 0.182D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.98D-07 MaxDP=1.10D-04 DE=-2.84D-08 OVMax= 4.13D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64127950051     Delta-E=       -0.000000023364 Rises=F Damp=F
 DIIS: error= 6.25D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127950051     IErMin=20 ErrMin= 6.25D-07
 ErrMax= 6.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 1.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-03 0.360D-03 0.285D-02 0.983D-05-0.757D-02-0.337D-02
 Coeff-Com:  0.161D-01 0.373D-01-0.506D-01-0.331D-01 0.437D-01 0.178D+00
 Coeff-Com: -0.115D+00-0.210D+00 0.171D+00 0.503D+00-0.110D+00-0.126D+01
 Coeff-Com:  0.542D+00 0.130D+01
 Coeff:     -0.125D-03 0.360D-03 0.285D-02 0.983D-05-0.757D-02-0.337D-02
 Coeff:      0.161D-01 0.373D-01-0.506D-01-0.331D-01 0.437D-01 0.178D+00
 Coeff:     -0.115D+00-0.210D+00 0.171D+00 0.503D+00-0.110D+00-0.126D+01
 Coeff:      0.542D+00 0.130D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.95D-07 MaxDP=7.62D-05 DE=-2.34D-08 OVMax= 2.87D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  1.00D+00
 E= -2823.64127950856     Delta-E=       -0.000000008050 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127950856     IErMin=20 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 7.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-03 0.328D-03 0.181D-04-0.175D-02-0.470D-03 0.533D-02
 Coeff-Com:  0.490D-02-0.663D-02-0.122D-01-0.129D-03 0.502D-01 0.131D-01
 Coeff-Com: -0.722D-01-0.506D-01 0.112D+00 0.280D+00-0.213D+00-0.420D+00
 Coeff-Com:  0.163D+00 0.115D+01
 Coeff:      0.105D-03 0.328D-03 0.181D-04-0.175D-02-0.470D-03 0.533D-02
 Coeff:      0.490D-02-0.663D-02-0.122D-01-0.129D-03 0.502D-01 0.131D-01
 Coeff:     -0.722D-01-0.506D-01 0.112D+00 0.280D+00-0.213D+00-0.420D+00
 Coeff:      0.163D+00 0.115D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=2.48D-05 DE=-8.05D-09 OVMax= 9.29D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.00D+00  1.34D+00
 E= -2823.64127950981     Delta-E=       -0.000000001257 Rises=F Damp=F
 DIIS: error= 6.90D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127950981     IErMin=19 ErrMin= 5.88D-07
 ErrMax= 6.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-03 0.172D-03 0.100D-02-0.228D-03-0.217D-02-0.617D-02
 Coeff-Com:  0.111D-01 0.139D-02-0.128D-01-0.244D-01 0.371D-01 0.259D-01
 Coeff-Com: -0.668D-01-0.939D-01 0.144D+00 0.257D+00-0.302D+00-0.301D+00
 Coeff-Com:  0.422D+00 0.912D+00
 Coeff:     -0.335D-03 0.172D-03 0.100D-02-0.228D-03-0.217D-02-0.617D-02
 Coeff:      0.111D-01 0.139D-02-0.128D-01-0.244D-01 0.371D-01 0.259D-01
 Coeff:     -0.668D-01-0.939D-01 0.144D+00 0.257D+00-0.302D+00-0.301D+00
 Coeff:      0.422D+00 0.912D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.85D-08 MaxDP=7.38D-06 DE=-1.26D-09 OVMax= 2.77D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  1.44D+00  1.59D+00
 E= -2823.64127951017     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 6.62D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951017     IErMin=18 ErrMin= 5.88D-07
 ErrMax= 6.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03 0.366D-03 0.371D-03-0.137D-02-0.109D-02 0.146D-02
 Coeff-Com:  0.291D-02 0.283D-03-0.161D-01-0.604D-02 0.245D-01 0.242D-01
 Coeff-Com: -0.402D-01-0.116D+00 0.600D-01 0.200D+00-0.496D-01-0.507D+00
 Coeff-Com: -0.882D-01 0.151D+01
 Coeff:     -0.170D-03 0.366D-03 0.371D-03-0.137D-02-0.109D-02 0.146D-02
 Coeff:      0.291D-02 0.283D-03-0.161D-01-0.604D-02 0.245D-01 0.242D-01
 Coeff:     -0.402D-01-0.116D+00 0.600D-01 0.200D+00-0.496D-01-0.507D+00
 Coeff:     -0.882D-01 0.151D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=4.63D-06 DE=-3.57D-10 OVMax= 1.91D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.51D+00  2.19D+00  2.21D+00
 E= -2823.64127951042     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 5.53D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951042     IErMin=20 ErrMin= 5.53D-07
 ErrMax= 5.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 6.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-03 0.801D-03 0.185D-02 0.362D-02-0.792D-02-0.365D-03
 Coeff-Com:  0.771D-02 0.192D-01-0.238D-01-0.246D-01 0.491D-01 0.827D-01
 Coeff-Com: -0.839D-01-0.235D+00 0.203D+00 0.273D+00-0.217D+00-0.789D+00
 Coeff-Com: -0.416D+00 0.216D+01
 Coeff:     -0.896D-03 0.801D-03 0.185D-02 0.362D-02-0.792D-02-0.365D-03
 Coeff:      0.771D-02 0.192D-01-0.238D-01-0.246D-01 0.491D-01 0.827D-01
 Coeff:     -0.839D-01-0.235D+00 0.203D+00 0.273D+00-0.217D+00-0.789D+00
 Coeff:     -0.416D+00 0.216D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.44D-08 MaxDP=4.48D-06 DE=-2.46D-10 OVMax= 2.75D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  1.58D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2823.64127951065     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951065     IErMin=20 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 3.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03 0.739D-03 0.710D-03-0.264D-02 0.951D-03 0.419D-02
 Coeff-Com:  0.372D-02-0.571D-02-0.612D-02 0.203D-03 0.235D-01 0.251D-01
 Coeff-Com: -0.579D-01-0.499D-01 0.872D-01 0.188D+00-0.140D+00-0.819D+00
 Coeff-Com:  0.423D+00 0.132D+01
 Coeff:     -0.193D-03 0.739D-03 0.710D-03-0.264D-02 0.951D-03 0.419D-02
 Coeff:      0.372D-02-0.571D-02-0.612D-02 0.203D-03 0.235D-01 0.251D-01
 Coeff:     -0.579D-01-0.499D-01 0.872D-01 0.188D+00-0.140D+00-0.819D+00
 Coeff:      0.423D+00 0.132D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=3.13D-06 DE=-2.33D-10 OVMax= 1.89D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00
 E= -2823.64127951072     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951072     IErMin=20 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.770D-04-0.864D-03 0.170D-02-0.101D-02-0.382D-02 0.225D-02
 Coeff-Com:  0.117D-01-0.640D-02-0.234D-01-0.309D-02 0.674D-01 0.428D-01
 Coeff-Com: -0.135D+00-0.581D-01 0.233D+00 0.257D+00-0.318D+00-0.666D+00
 Coeff-Com:  0.594D+00 0.101D+01
 Coeff:      0.770D-04-0.864D-03 0.170D-02-0.101D-02-0.382D-02 0.225D-02
 Coeff:      0.117D-01-0.640D-02-0.234D-01-0.309D-02 0.674D-01 0.428D-01
 Coeff:     -0.135D+00-0.581D-01 0.233D+00 0.257D+00-0.318D+00-0.666D+00
 Coeff:      0.594D+00 0.101D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.13D-08 MaxDP=1.73D-06 DE=-7.28D-11 OVMax= 1.10D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.42D-09    CP:  1.00D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2823.64127951080     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951080     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-03 0.957D-03 0.654D-04-0.597D-03-0.540D-02 0.387D-02
 Coeff-Com:  0.818D-02-0.973D-02-0.256D-01 0.605D-02 0.762D-01-0.360D-01
 Coeff-Com: -0.821D-01 0.552D-02 0.205D+00 0.276D+00-0.558D+00-0.302D+00
 Coeff-Com:  0.295D+00 0.114D+01
 Coeff:     -0.681D-03 0.957D-03 0.654D-04-0.597D-03-0.540D-02 0.387D-02
 Coeff:      0.818D-02-0.973D-02-0.256D-01 0.605D-02 0.762D-01-0.360D-01
 Coeff:     -0.821D-01 0.552D-02 0.205D+00 0.276D+00-0.558D+00-0.302D+00
 Coeff:      0.295D+00 0.114D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=1.08D-06 DE=-7.46D-11 OVMax= 6.63D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  1.86D+00
 E= -2823.64127951082     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 4.60D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64127951082     IErMin=20 ErrMin= 4.60D-08
 ErrMax= 4.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-13 BMatP= 3.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-03 0.604D-03 0.120D-02-0.237D-03-0.492D-02 0.174D-02
 Coeff-Com:  0.998D-02 0.447D-02-0.282D-01-0.207D-01 0.549D-01 0.254D-01
 Coeff-Com: -0.979D-01-0.974D-01 0.158D+00 0.219D+00-0.290D+00-0.282D+00
 Coeff-Com:  0.909D-01 0.126D+01
 Coeff:     -0.404D-03 0.604D-03 0.120D-02-0.237D-03-0.492D-02 0.174D-02
 Coeff:      0.998D-02 0.447D-02-0.282D-01-0.207D-01 0.549D-01 0.254D-01
 Coeff:     -0.979D-01-0.974D-01 0.158D+00 0.219D+00-0.290D+00-0.282D+00
 Coeff:      0.909D-01 0.126D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.02D-09 MaxDP=4.75D-07 DE=-2.55D-11 OVMax= 2.51D-06

 Error on total polarization charges =  0.00908
 SCF Done:  E(UBHandHLYP) =  -2823.64127951     A.U. after   29 cycles
            NFock= 29  Conv=0.80D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819681041568D+03 PE=-1.002439032013D+04 EE= 2.707408350459D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7981
 Leave Link  502 at Thu Apr  1 03:43:19 2021, MaxMem=  4294967296 cpu:      6666.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.41540262D+02


 **** Warning!!: The largest beta MO coefficient is  0.45888797D+02

 Leave Link  801 at Thu Apr  1 03:43:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 03:43:21 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 03:43:21 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     236
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 03:50:02 2021, MaxMem=  4294967296 cpu:      6362.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.62D+01 1.94D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.41D+00 4.57D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.02D-01 7.17D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.77D-03 6.41D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 2.99D-05 4.47D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 3.89D-07 3.93D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.43D-09 3.86D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.66D-11 3.80D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 2.89D-13 3.51D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.31D-15 2.85D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.16D-15 5.21D-09.
      2 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 8.77D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   709 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      146.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 04:23:20 2021, MaxMem=  4294967296 cpu:     31903.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     236
 Leave Link  701 at Thu Apr  1 04:23:38 2021, MaxMem=  4294967296 cpu:       272.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 04:23:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 04:28:46 2021, MaxMem=  4294967296 cpu:      4840.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.15820104D+00-3.20528967D+00 2.16419306D+00
 Polarizability= 1.52255662D+02 3.00662817D+00 1.45841913D+02
                -7.23386884D+00-6.51987845D+00 1.42774646D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000149465   -0.000126565   -0.000005228
      2        6           0.000290463   -0.000104146   -0.000148515
      3        7           0.000415693    0.000035247    0.000127160
      4        1          -0.000037556    0.000037900    0.000053882
      5        1          -0.000023563    0.000010879   -0.000120450
      6        1           0.000292189   -0.000128724   -0.000058281
      7        1          -0.000108577    0.000014512   -0.000032639
      8        8           0.000104087    0.000027311    0.000505444
      9        8          -0.000044324    0.000116109   -0.000035947
     10        1          -0.000198038    0.000006792    0.000051463
     11        1           0.000079147   -0.000036781    0.000021096
     12        6           0.000001279    0.000172282    0.000376636
     13        6          -0.000264640   -0.000062148    0.000045285
     14        7           0.000110326   -0.000221409    0.000120481
     15        1           0.000051383   -0.000083277    0.000034267
     16        1          -0.000048137    0.000133046   -0.000059600
     17        1           0.000176092    0.000156356   -0.000346529
     18        1           0.000228385    0.000217803   -0.000141802
     19        1           0.000068060   -0.000063141    0.000019844
     20        8           0.000788775    0.000935425    0.000016365
     21        1          -0.000690726   -0.001523333   -0.000050885
     22        8          -0.000361252   -0.000053981   -0.000064154
     23        1          -0.000082448   -0.000084942    0.000300800
     24        8           0.000343936   -0.000283108   -0.000064414
     25        1          -0.000013063    0.000026680   -0.000069618
     26        1          -0.000123321    0.000080041   -0.000054343
     27        8          -0.000529401    0.000479674   -0.000267400
     28        1           0.000073501    0.000050823    0.000031293
     29        1          -0.000038809    0.000073171   -0.000112463
     30       29          -0.000194961    0.000446304   -0.000360602
     31       17          -0.000115035   -0.000248798    0.000288856
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001523333 RMS     0.000281881
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 04:28:47 2021, MaxMem=  4294967296 cpu:        13.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002111329 RMS     0.000326037
 Search for a local minimum.
 Step number  12 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32604D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.92D-04 DEPred=-5.60D-04 R= 7.00D-01
 TightC=F SS=  1.41D+00  RLast= 4.85D-01 DXNew= 7.1352D-01 1.4559D+00
 Trust test= 7.00D-01 RLast= 4.85D-01 DXMaxT set to 7.14D-01
 ITU=  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---    0.00036   0.00053   0.00122   0.00134   0.00282
     Eigenvalues ---    0.00291   0.00346   0.00389   0.00605   0.00706
     Eigenvalues ---    0.00755   0.00962   0.01452   0.01760   0.01847
     Eigenvalues ---    0.02404   0.02818   0.03720   0.03831   0.03958
     Eigenvalues ---    0.04110   0.04178   0.04303   0.04514   0.04771
     Eigenvalues ---    0.04968   0.05179   0.05225   0.05387   0.05620
     Eigenvalues ---    0.05832   0.05915   0.06554   0.07048   0.07166
     Eigenvalues ---    0.07523   0.07787   0.08651   0.09468   0.09864
     Eigenvalues ---    0.09960   0.10285   0.10635   0.10828   0.11804
     Eigenvalues ---    0.12138   0.12449   0.13015   0.13761   0.14273
     Eigenvalues ---    0.15254   0.16572   0.16856   0.17447   0.18413
     Eigenvalues ---    0.21329   0.22435   0.22782   0.25040   0.25553
     Eigenvalues ---    0.31382   0.31537   0.31731   0.32731   0.33189
     Eigenvalues ---    0.34610   0.36140   0.36327   0.36350   0.36937
     Eigenvalues ---    0.37144   0.37542   0.40935   0.44239   0.44885
     Eigenvalues ---    0.45829   0.46525   0.46665   0.46875   0.46998
     Eigenvalues ---    0.47131   0.55588   0.56090   0.56325   0.56626
     Eigenvalues ---    0.57966   0.70102
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-5.47666179D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.92D-04 SmlDif=  1.00D-05
 RMS Error=  0.2368171910D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.63828    0.36172
 Iteration  1 RMS(Cart)=  0.08243718 RMS(Int)=  0.00656526
 Iteration  2 RMS(Cart)=  0.00897298 RMS(Int)=  0.00030929
 Iteration  3 RMS(Cart)=  0.00020950 RMS(Int)=  0.00030245
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00030245
 ITry= 1 IFail=0 DXMaxC= 3.87D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89582  -0.00039  -0.00042  -0.00046  -0.00089   2.89493
    R2        2.79497  -0.00004   0.00002   0.00074   0.00077   2.79574
    R3        2.04531   0.00000  -0.00020   0.00016  -0.00004   2.04527
    R4        2.04150   0.00001   0.00006  -0.00009  -0.00003   2.04147
    R5        2.54958  -0.00024  -0.00077   0.00067  -0.00010   2.54948
    R6        2.66103  -0.00005   0.00057  -0.00157  -0.00099   2.66004
    R7        2.06324   0.00018  -0.00029   0.00017  -0.00011   2.06312
    R8        1.91074   0.00023   0.00009   0.00013   0.00021   1.91095
    R9        1.90985  -0.00005  -0.00019   0.00027   0.00008   1.90993
   R10        3.83890  -0.00020   0.00308   0.00250   0.00558   3.84448
   R11        1.80398  -0.00003  -0.00008   0.00043   0.00035   1.80433
   R12        2.90729   0.00031   0.00071  -0.00155  -0.00084   2.90644
   R13        2.61539   0.00013  -0.00263   0.00310   0.00047   2.61586
   R14        2.55657   0.00020   0.00165  -0.00252  -0.00087   2.55570
   R15        2.06581   0.00026  -0.00055   0.00182   0.00127   2.06708
   R16        2.80525   0.00049  -0.00021   0.00192   0.00170   2.80695
   R17        2.03914  -0.00002  -0.00008   0.00010   0.00002   2.03916
   R18        2.04321   0.00011   0.00043  -0.00098  -0.00055   2.04265
   R19        1.91772  -0.00017  -0.00028  -0.00027  -0.00055   1.91717
   R20        1.91627   0.00030   0.00005   0.00057   0.00062   1.91689
   R21        1.92222   0.00002  -0.00031   0.00018  -0.00013   1.92209
   R22        1.81636   0.00052  -0.00011  -0.00066  -0.00077   1.81559
   R23        3.69193   0.00036   0.05925   0.06832   0.12757   3.81950
   R24        1.80802   0.00005   0.00016  -0.00089  -0.00073   1.80729
   R25        1.80623  -0.00007   0.00010  -0.00103  -0.00093   1.80530
   R26        3.80784  -0.00030  -0.00118  -0.00983  -0.01101   3.79683
   R27        1.81046   0.00001  -0.00030  -0.00017  -0.00048   1.80998
   R28        1.83984  -0.00001   0.00039  -0.00116  -0.00077   1.83907
   R29        3.86238  -0.00008  -0.00430  -0.00791  -0.01222   3.85017
   R30        4.25816  -0.00038  -0.00121   0.00202   0.00081   4.25897
    A1        1.94630  -0.00054  -0.00220   0.00156  -0.00064   1.94567
    A2        1.88349   0.00031  -0.00072   0.00344   0.00272   1.88621
    A3        1.90698  -0.00005   0.00087  -0.00338  -0.00251   1.90447
    A4        1.91206   0.00016   0.00079   0.00103   0.00182   1.91388
    A5        1.90918   0.00021   0.00065  -0.00172  -0.00107   1.90811
    A6        1.90532  -0.00008   0.00064  -0.00093  -0.00029   1.90502
    A7        1.92755  -0.00066  -0.00201  -0.00778  -0.00979   1.91776
    A8        1.88243   0.00018  -0.00131   0.00467   0.00337   1.88580
    A9        1.88659   0.00005   0.00091  -0.00051   0.00040   1.88698
   A10        1.97068   0.00019  -0.00037   0.00214   0.00177   1.97246
   A11        1.86381   0.00018   0.00179   0.00305   0.00483   1.86864
   A12        1.93149   0.00005   0.00106  -0.00187  -0.00081   1.93068
   A13        1.88514   0.00026  -0.00077   0.00068  -0.00008   1.88506
   A14        1.87124  -0.00005   0.00144  -0.00112   0.00032   1.87156
   A15        2.10829  -0.00023   0.00196   0.00609   0.00805   2.11634
   A16        1.81832  -0.00001   0.00029  -0.00047  -0.00019   1.81812
   A17        1.88075  -0.00016  -0.00317  -0.00510  -0.00827   1.87248
   A18        1.87948   0.00022   0.00009  -0.00088  -0.00081   1.87867
   A19        1.93495   0.00014   0.00144  -0.00367  -0.00223   1.93272
   A20        1.94316   0.00052   0.00275  -0.00091   0.00184   1.94500
   A21        1.86474  -0.00003  -0.00492   0.00537   0.00044   1.86518
   A22        1.90850   0.00018   0.00280  -0.00134   0.00146   1.90995
   A23        2.01586  -0.00049  -0.00034   0.00342   0.00308   2.01893
   A24        1.87304  -0.00016  -0.00146  -0.00101  -0.00246   1.87059
   A25        1.85503  -0.00001   0.00142  -0.00605  -0.00465   1.85039
   A26        1.89389   0.00112   0.00255   0.00358   0.00612   1.90002
   A27        1.94251  -0.00028  -0.00054  -0.00174  -0.00228   1.94022
   A28        1.91807  -0.00033  -0.00190   0.00004  -0.00186   1.91620
   A29        1.90294  -0.00040  -0.00118  -0.00035  -0.00152   1.90142
   A30        1.88268  -0.00028   0.00026  -0.00029  -0.00004   1.88264
   A31        1.92247   0.00019   0.00087  -0.00112  -0.00026   1.92222
   A32        1.96058   0.00028  -0.00012   0.00296   0.00283   1.96341
   A33        1.94052  -0.00015  -0.00179  -0.00140  -0.00319   1.93733
   A34        1.91965   0.00012   0.00216   0.00067   0.00283   1.92248
   A35        1.87349  -0.00019  -0.00038  -0.00127  -0.00165   1.87185
   A36        1.88089  -0.00011  -0.00029   0.00064   0.00034   1.88123
   A37        1.88596   0.00003   0.00042  -0.00175  -0.00133   1.88463
   A38        1.92129  -0.00031   0.00579   0.00616   0.01195   1.93323
   A39        2.81868  -0.00105  -0.03611   0.00577  -0.03034   2.78834
   A40        1.87970  -0.00001  -0.00148   0.01095   0.00733   1.88703
   A41        1.96869  -0.00009  -0.00387   0.02906   0.02336   1.99205
   A42        2.19511   0.00021  -0.00196   0.03760   0.03392   2.22903
   A43        1.87684   0.00048  -0.00482  -0.01322  -0.01796   1.85888
   A44        2.03114   0.00021   0.01344   0.00744   0.02093   2.05208
   A45        1.74145  -0.00113  -0.01330   0.01201  -0.00129   1.74016
   A46        1.88564  -0.00009   0.00181  -0.00012   0.00175   1.88740
   A47        1.94242  -0.00016   0.00294   0.00340   0.00641   1.94882
   A48        1.98202   0.00064  -0.00101  -0.00916  -0.01026   1.97177
   A49        1.59871   0.00035  -0.00161   0.00848   0.00773   1.60644
   A50        1.54544  -0.00010  -0.00249  -0.00567  -0.00772   1.53772
   A51        1.56983  -0.00019  -0.00068  -0.00229  -0.00255   1.56729
   A52        1.56209  -0.00003   0.00479   0.00140   0.00620   1.56829
   A53        3.10753  -0.00012   0.00230  -0.00427  -0.00153   3.10600
   A54        3.13192  -0.00022   0.00411  -0.00089   0.00365   3.13557
   A55        3.06358   0.00036   0.01167   0.04292   0.05465   3.11823
   A56        3.23083  -0.00006   0.02173   0.02359   0.04531   3.27614
    D1       -1.35788   0.00003   0.01914  -0.00506   0.01408  -1.34380
    D2        0.80316  -0.00003   0.01654  -0.00426   0.01228   0.81544
    D3        2.89216   0.00016   0.01758  -0.00414   0.01343   2.90560
    D4        2.82452  -0.00004   0.01995  -0.00950   0.01046   2.83498
    D5       -1.29763  -0.00010   0.01736  -0.00870   0.00866  -1.28897
    D6        0.79137   0.00009   0.01839  -0.00858   0.00981   0.80118
    D7        0.75479  -0.00009   0.01911  -0.00847   0.01065   0.76544
    D8        2.91583  -0.00015   0.01652  -0.00767   0.00885   2.92468
    D9       -1.27835   0.00004   0.01756  -0.00755   0.01000  -1.26835
   D10       -1.19323  -0.00013  -0.01041  -0.02128  -0.03169  -1.22493
   D11        3.13967  -0.00021  -0.01106  -0.02053  -0.03158   3.10809
   D12        0.98061  -0.00030  -0.01405  -0.02295  -0.03701   0.94360
   D13        0.89069   0.00002  -0.01217  -0.01534  -0.02751   0.86318
   D14       -1.05959  -0.00006  -0.01282  -0.01458  -0.02740  -1.08699
   D15        3.06453  -0.00015  -0.01582  -0.01701  -0.03282   3.03171
   D16        2.97856   0.00015  -0.01051  -0.01690  -0.02742   2.95114
   D17        1.02829   0.00006  -0.01116  -0.01615  -0.02731   1.00097
   D18       -1.13078  -0.00003  -0.01416  -0.01857  -0.03273  -1.16351
   D19        2.65916   0.00026  -0.00579   0.02712   0.02133   2.68049
   D20       -1.48932  -0.00032  -0.00948   0.02196   0.01247  -1.47685
   D21        0.59881   0.00007  -0.00670   0.02599   0.01929   0.61810
   D22        1.47821  -0.00001  -0.02336  -0.05238  -0.07573   1.40248
   D23       -1.57363  -0.00005  -0.00188  -0.02888  -0.03075  -1.60437
   D24       -2.62908   0.00002  -0.02588  -0.05136  -0.07725  -2.70633
   D25        0.60227  -0.00002  -0.00441  -0.02786  -0.03227   0.57000
   D26       -0.67696   0.00003  -0.02700  -0.05472  -0.08173  -0.75868
   D27        2.55439   0.00000  -0.00553  -0.03123  -0.03674   2.51765
   D28       -0.84830  -0.00019  -0.01656   0.00323  -0.01332  -0.86162
   D29       -2.94222  -0.00024  -0.01641   0.00242  -0.01398  -2.95620
   D30        1.20650  -0.00006  -0.01584   0.00499  -0.01084   1.19566
   D31       -3.06401   0.00010  -0.01444  -0.00434  -0.01878  -3.08279
   D32        1.12525   0.00005  -0.01429  -0.00515  -0.01944   1.10581
   D33       -1.00921   0.00023  -0.01372  -0.00258  -0.01630  -1.02552
   D34        1.21842   0.00004  -0.01487   0.00058  -0.01430   1.20412
   D35       -0.87550  -0.00001  -0.01472  -0.00023  -0.01496  -0.89046
   D36       -3.00996   0.00017  -0.01415   0.00234  -0.01182  -3.02179
   D37       -1.44279   0.00025   0.04217  -0.04603  -0.00386  -1.44665
   D38        0.68769   0.00026   0.03752  -0.03695   0.00058   0.68827
   D39        2.75250  -0.00017   0.03807  -0.04323  -0.00517   2.74733
   D40       -1.28451  -0.00014   0.01310  -0.02836  -0.01527  -1.29978
   D41        2.89870   0.00001   0.01492  -0.02779  -0.01286   2.88584
   D42        0.81041  -0.00001   0.01414  -0.02514  -0.01101   0.79941
   D43        0.83391  -0.00005   0.01327  -0.02851  -0.01524   0.81867
   D44       -1.26606   0.00010   0.01510  -0.02794  -0.01284  -1.27890
   D45        2.92884   0.00008   0.01431  -0.02529  -0.01098   2.91786
   D46        2.92147  -0.00022   0.01380  -0.03023  -0.01643   2.90503
   D47        0.82149  -0.00006   0.01562  -0.02965  -0.01403   0.80746
   D48       -1.26680  -0.00009   0.01483  -0.02701  -0.01217  -1.27897
   D49       -1.01723   0.00211  -0.05476   0.26722   0.21246  -0.80476
   D50        2.56215   0.00017   0.03950  -0.25355  -0.21406   2.34809
   D51       -1.60435   0.00056   0.04725  -0.25893  -0.21183  -1.81617
   D52        0.53477   0.00067   0.04338  -0.25796  -0.21442   0.32034
   D53       -3.13202  -0.00013  -0.00635  -0.11218  -0.11788   3.03329
   D54       -0.07117   0.00022   0.00500  -0.07045  -0.06507  -0.13623
   D55        0.79194  -0.00024   0.00423  -0.22362  -0.21977   0.57217
   D56       -2.43040   0.00010   0.01558  -0.18188  -0.16695  -2.59735
   D57       -1.62805   0.00044   0.00764   0.04989   0.05759  -1.57047
   D58        1.59155   0.00008  -0.00402   0.00697   0.00294   1.59449
   D59        2.67796   0.00052   0.01861   0.05764   0.07629   2.75424
   D60       -0.38563   0.00016   0.00694   0.01472   0.02164  -0.36399
   D61        0.54556   0.00029   0.01473   0.06196   0.07668   0.62224
   D62       -2.51803  -0.00007   0.00306   0.01903   0.02204  -2.49599
         Item               Value     Threshold  Converged?
 Maximum Force            0.002111     0.000450     NO 
 RMS     Force            0.000326     0.000300     NO 
 Maximum Displacement     0.387426     0.001800     NO 
 RMS     Displacement     0.082254     0.001200     NO 
 Predicted change in Energy=-2.657305D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 04:28:53 2021, MaxMem=  4294967296 cpu:        83.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.038116   -0.786477    1.075492
      2          6           0       -3.402362   -1.037522   -0.391175
      3          7           0       -1.574392   -0.673349    1.258416
      4          1           0       -3.415360   -1.614472    1.661589
      5          1           0       -3.511388    0.126551    1.406311
      6          1           0       -1.170032   -1.589433    1.117454
      7          1           0       -1.409069   -0.477686    2.236107
      8          8           0       -3.304911    0.111624   -1.091257
      9          8           0       -2.560948   -2.053800   -0.881711
     10          1           0       -4.447535   -1.350297   -0.432652
     11          1           0       -2.979592   -2.521338   -1.601299
     12          6           0        2.643860   -0.723946    0.861683
     13          6           0        3.678115    0.063183    0.039332
     14          7           0        4.729342   -0.873684   -0.433466
     15          1           0        4.139887    0.837402    0.632429
     16          1           0        3.202658    0.494402   -0.830373
     17          1           0        5.363723   -1.151438    0.307932
     18          1           0        5.289539   -0.451652   -1.166286
     19          1           0        4.303406   -1.717043   -0.810132
     20          8           0        2.221559   -1.858702    0.190745
     21          1           0        1.527337   -1.644223   -0.437849
     22          8           0        1.670352    0.149077    1.206864
     23          1           0        3.099709   -1.054094    1.799612
     24          8           0       -0.994174    2.176002    1.365920
     25          1           0       -0.542841    2.996272    1.170699
     26          1           0       -1.170799    2.150152    2.304418
     27          8           0       -0.164949   -0.836019   -1.191634
     28          1           0        0.061995   -0.483447   -2.052781
     29          1           0       -0.935413   -1.421118   -1.297230
     30         29           0       -0.473560    0.647197    0.170685
     31         17           0        0.715075    2.066907   -1.114212
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531930   0.000000
     3  N    1.479441   2.489025   0.000000
     4  H    1.082312   2.132342   2.106519   0.000000
     5  H    1.080299   2.144273   2.100872   1.762256   0.000000
     6  H    2.033774   2.750249   1.011231   2.310456   2.917188
     7  H    2.023901   3.345033   1.010691   2.376459   2.339532
     8  O    2.360628   1.349129   3.021893   3.251118   2.506133
     9  O    2.380008   1.407631   2.731132   2.718714   3.300350
    10  H    2.139826   1.091757   3.401899   2.349685   2.537565
    11  H    3.190357   1.960827   3.683425   3.414489   4.042256
    12  C    5.686341   6.182620   4.237170   6.176328   6.237551
    13  C    6.848599   7.178444   5.442195   7.467505   7.318579
    14  N    7.913150   8.133464   6.529905   8.442404   8.502639
    15  H    7.372720   7.838917   5.943670   8.009532   7.723096
    16  H    6.649830   6.794556   5.342930   7.379390   7.086359
    17  H    8.444716   8.794656   7.019219   8.894891   9.033675
    18  H    8.630615   8.746039   7.282986   9.226283   9.187431
    19  H    7.636718   7.747009   6.317967   8.105509   8.329613
    20  O    5.440278   5.713271   4.117552   5.830771   6.187529
    21  H    4.885621   4.967112   3.666148   5.370175   5.650249
    22  O    4.802311   5.449236   3.347747   5.401976   5.185626
    23  H    6.186183   6.861250   4.720708   6.540581   6.727199
    24  O    3.610862   4.383320   2.909813   4.507467   3.246267
    25  H    4.532620   5.185346   3.812861   5.454475   4.135588
    26  H    3.690653   4.733642   3.037954   4.429862   3.221787
    27  O    3.660245   3.340985   2.831207   4.394547   4.344480
    28  H    4.414590   3.881972   3.698358   5.212270   5.010637
    29  H    3.233254   2.655921   2.738390   3.865505   4.042283
    30  Cu   3.074254   3.425178   2.034412   3.999016   3.320578
    31  Cl   5.198369   5.207068   4.287193   6.190163   5.289708
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595151   0.000000
     8  O    3.511369   3.874642   0.000000
     9  O    2.479303   3.678553   2.299229   0.000000
    10  H    3.633462   4.137149   1.968899   2.062954   0.000000
    11  H    3.396258   4.622634   2.701567   0.954809   2.211770
    12  C    3.919216   4.286714   6.316647   5.647828   7.235710
    13  C    5.234312   5.567567   7.074124   6.652507   8.261167
    14  N    6.141682   6.705484   8.121129   7.398778   9.189245
    15  H    5.858328   5.923862   7.676122   7.453379   8.925482
    16  H    5.220807   5.622836   6.524035   6.301994   7.879502
    17  H    6.598266   7.074073   8.871204   8.064113   9.841178
    18  H    6.945219   7.513209   8.613216   8.017357   9.805937
    19  H    5.804342   6.591505   7.830041   6.872982   8.766753
    20  O    3.526214   4.390008   6.005629   4.905161   6.717434
    21  H    3.114124   4.139243   5.182718   4.132656   5.982100
    22  O    3.331395   3.306812   5.480511   5.207563   6.508815
    23  H    4.356904   4.566382   7.122863   6.342865   7.876016
    24  O    3.777720   2.823371   3.954602   5.039628   5.253128
    25  H    4.628704   3.735482   4.589844   5.812777   6.058881
    26  H    3.923440   2.639502   4.498959   5.455011   5.521023
    27  O    2.628633   3.664102   3.281381   2.705523   4.379620
    28  H    3.576519   4.534162   3.551718   3.273721   4.869508
    29  H    2.431887   3.687666   2.829530   1.793128   3.617666
    30  Cu   2.526650   2.531108   3.145772   3.572129   4.488482
    31  Cl   4.680041   4.712916   4.470341   5.269404   6.228511
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.396882   0.000000
    13  C    7.327788   1.538024   0.000000
    14  N    7.969081   2.459485   1.485374   0.000000
    15  H    8.182765   2.174502   1.079079   2.100334   0.000000
    16  H    6.921650   2.158630   1.080924   2.088051   1.770829
    17  H    8.667912   2.808388   2.094928   1.014524   2.357659
    18  H    8.535301   3.344610   2.077319   1.014375   2.493739
    19  H    7.369864   2.556423   2.069246   1.017129   2.938180
    20  O    5.540982   1.384256   2.416220   2.765659   3.338269
    21  H    4.736597   1.944818   2.787254   3.293415   3.758906
    22  O    6.053005   1.352419   2.324139   3.618582   2.627236
    23  H    7.118771   1.093849   2.163665   2.770359   2.453985
    24  O    5.900108   4.679664   5.296615   6.730306   5.356159
    25  H    6.638204   4.908216   5.263029   6.733931   5.184438
    26  H    6.352100   4.989344   5.744391   7.172954   5.720337
    27  O    3.306106   3.481103   4.134367   4.952810   4.965798
    28  H    3.688914   3.901021   4.213320   4.955662   5.058082
    29  H    2.341284   4.237706   5.027344   5.756320   5.880745
    30  Cu   4.411318   3.475028   4.194608   5.454197   4.640396
    31  Cl   5.910991   3.925969   3.758348   5.022432   4.036307
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.945289   0.000000
    18  H    2.315800   1.633561   0.000000
    19  H    2.470333   1.641416   1.643325   0.000000
    20  O    2.746331   3.222910   3.637832   2.314283   0.000000
    21  H    2.744904   3.939147   4.013354   2.801866   0.960768
    22  O    2.572459   4.017512   4.369351   3.805738   2.316787
    23  H    3.053729   2.712995   3.735618   2.949432   2.001748
    24  O    5.026419   7.253555   7.266477   6.924981   5.291580
    25  H    4.928733   7.268794   7.167032   7.044511   5.672124
    26  H    5.629881   7.588573   7.781462   7.390707   5.660974
    27  O    3.638861   5.737108   5.468073   4.570333   2.941475
    28  H    3.509164   5.841874   5.302273   4.588627   3.404181
    29  H    4.583755   6.506027   6.301353   5.269731   3.517389
    30  Cu   3.813141   6.109648   6.017331   5.419505   3.680163
    31  Cl   2.956587   5.830108   5.222219   5.223682   4.402591
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.437511   0.000000
    23  H    2.797649   1.960110   0.000000
    24  O    4.919932   3.351631   5.232732   0.000000
    25  H    5.329846   3.606391   5.483536   0.956376   0.000000
    26  H    5.403449   3.644321   5.362766   0.955323   1.547763
    27  O    2.021193   3.176718   4.433182   4.037446   4.517729
    28  H    2.470350   3.689469   4.939056   4.458216   4.781746
    29  H    2.617910   3.940306   5.099740   4.476058   5.075246
    30  Cu   3.102339   2.432725   4.279725   2.009197   2.554013
    31  Cl   3.858720   3.158800   4.890551   3.014049   2.768915
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.706520   0.000000
    28  H    5.238398   0.957802   0.000000
    29  H    5.077523   0.973194   1.563620   0.000000
    30  Cu   2.701451   2.037420   2.551269   2.577985   0.000000
    31  Cl   3.905187   3.034372   2.794948   3.863150   2.253751
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.92D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.066854   -0.631695    1.125438
      2          6           0       -3.442106   -0.988781   -0.316258
      3          7           0       -1.600214   -0.539882    1.296557
      4          1           0       -3.461788   -1.401521    1.775664
      5          1           0       -3.516965    0.315749    1.383891
      6          1           0       -1.218409   -1.473731    1.227718
      7          1           0       -1.426854   -0.271756    2.255489
      8          8           0       -3.319585    0.098870   -1.105025
      9          8           0       -2.626990   -2.060615   -0.726357
     10          1           0       -4.494609   -1.278513   -0.331269
     11          1           0       -3.059213   -2.573209   -1.406130
     12          6           0        2.614211   -0.723502    0.898420
     13          6           0        3.664163   -0.028910    0.014870
     14          7           0        4.690993   -1.025274   -0.384146
     15          1           0        4.146408    0.778300    0.544268
     16          1           0        3.196154    0.343720   -0.885414
     17          1           0        5.321111   -1.258921    0.375866
     18          1           0        5.258591   -0.676020   -1.148876
     19          1           0        4.243669   -1.885180   -0.692388
     20          8           0        2.162517   -1.897113    0.319823
     21          1           0        1.471452   -1.716181   -0.322648
     22          8           0        1.663104    0.197290    1.175135
     23          1           0        3.065276   -0.989549    1.858766
     24          8           0       -0.951530    2.294220    1.177874
     25          1           0       -0.481356    3.085392    0.917797
     26          1           0       -1.125461    2.346757    2.115761
     27          8           0       -0.203596   -0.929312   -1.135219
     28          1           0        0.028737   -0.651355   -2.021868
     29          1           0       -0.988218   -1.502135   -1.193083
     30         29           0       -0.471848    0.663766    0.106241
     31         17           0        0.745986    1.948566   -1.288592
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7192133      0.2962350      0.2608025
 Leave Link  202 at Thu Apr  1 04:28:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1677.3177177965 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2355
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.82D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    311.505 Ang**2
 GePol: Cavity volume                                =    324.889 Ang**3
 Leave Link  301 at Thu Apr  1 04:28:53 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.69D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 04:28:57 2021, MaxMem=  4294967296 cpu:        44.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 04:28:57 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999806   -0.019645    0.001114    0.000537 Ang=  -2.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41349601423    
 Leave Link  401 at Thu Apr  1 04:29:03 2021, MaxMem=  4294967296 cpu:        81.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16638075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2329.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1608    680.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2329.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.34D-10 for   2162   2102.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    443.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.05D-15 for   1224    322.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    484.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.87D-16 for   2349   2276.
 E= -2823.62216635558    
 DIIS: error= 2.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.62216635558     IErMin= 1 ErrMin= 2.50D-03
 ErrMax= 2.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-02 BMatP= 5.44D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.97D-04 MaxDP=5.34D-02              OVMax= 2.67D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.92D-04    CP:  9.93D-01
 E= -2823.64055296050     Delta-E=       -0.018386604916 Rises=F Damp=F
 DIIS: error= 5.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64055296050     IErMin= 2 ErrMin= 5.48D-04
 ErrMax= 5.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 5.44D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.128D+00 0.113D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=5.42D-03 DE=-1.84D-02 OVMax= 6.60D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.63D-05    CP:  9.93D-01  1.08D+00
 E= -2823.64117979880     Delta-E=       -0.000626838299 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64117979880     IErMin= 3 ErrMin= 4.87D-04
 ErrMax= 4.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.52D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
 Coeff-Com: -0.657D-01 0.479D+00 0.587D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.654D-01 0.476D+00 0.589D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=1.22D-03 DE=-6.27D-04 OVMax= 1.62D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.92D-01  1.09D+00  9.59D-01
 E= -2823.64124673755     Delta-E=       -0.000066938753 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64124673755     IErMin= 4 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-05 BMatP= 5.05D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.307D-02-0.173D-01 0.282D+00 0.738D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.306D-02-0.173D-01 0.282D+00 0.739D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.07D-03 DE=-6.69D-05 OVMax= 1.45D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.78D-06    CP:  9.92D-01  1.09D+00  1.02D+00  1.08D+00
 E= -2823.64126176812     Delta-E=       -0.000015030573 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64126176812     IErMin= 5 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 9.41D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.464D-02-0.575D-01 0.105D+00 0.429D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.463D-02-0.574D-01 0.105D+00 0.429D+00 0.519D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=3.05D-04 DE=-1.50D-05 OVMax= 7.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  9.92D-01  1.09D+00  1.04D+00  1.10D+00  1.01D+00
 E= -2823.64126676652     Delta-E=       -0.000004998399 Rises=F Damp=F
 DIIS: error= 9.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64126676652     IErMin= 6 ErrMin= 9.35D-05
 ErrMax= 9.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.433D-02-0.547D-01-0.131D+00 0.540D-01 0.113D+01
 Coeff:      0.133D-02-0.433D-02-0.547D-01-0.131D+00 0.540D-01 0.113D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=2.30D-04 DE=-5.00D-06 OVMax= 1.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  9.92D-01  1.09D+00  1.05D+00  1.15D+00  1.23D+00
                    CP:  1.64D+00
 E= -2823.64127141569     Delta-E=       -0.000004649171 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64127141569     IErMin= 7 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 2.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02 0.239D-01-0.440D-01-0.182D+00-0.208D+00 0.390D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.182D-02 0.239D-01-0.440D-01-0.182D+00-0.208D+00 0.390D-01
 Coeff:      0.137D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.40D-06 MaxDP=2.72D-04 DE=-4.65D-06 OVMax= 1.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.40D-06    CP:  9.92D-01  1.09D+00  1.06D+00  1.19D+00  1.52D+00
                    CP:  2.31D+00  1.84D+00
 E= -2823.64127528603     Delta-E=       -0.000003870338 Rises=F Damp=F
 DIIS: error= 6.44D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64127528603     IErMin= 8 ErrMin= 6.44D-05
 ErrMax= 6.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02 0.114D-01 0.346D-02-0.175D-01-0.107D+00-0.405D+00
 Coeff-Com:  0.501D+00 0.101D+01
 Coeff:     -0.124D-02 0.114D-01 0.346D-02-0.175D-01-0.107D+00-0.405D+00
 Coeff:      0.501D+00 0.101D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=2.14D-04 DE=-3.87D-06 OVMax= 9.41D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.92D-01  1.09D+00  1.06D+00  1.21D+00  1.65D+00
                    CP:  2.74D+00  2.54D+00  1.73D+00
 E= -2823.64127734679     Delta-E=       -0.000002060758 Rises=F Damp=F
 DIIS: error= 5.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64127734679     IErMin= 9 ErrMin= 5.01D-05
 ErrMax= 5.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 7.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-03-0.915D-02 0.177D-01 0.718D-01 0.812D-01-0.376D-01
 Coeff-Com: -0.545D+00 0.517D-01 0.137D+01
 Coeff:      0.660D-03-0.915D-02 0.177D-01 0.718D-01 0.812D-01-0.376D-01
 Coeff:     -0.545D+00 0.517D-01 0.137D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=2.08D-04 DE=-2.06D-06 OVMax= 1.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.92D-01  1.09D+00  1.06D+00  1.23D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00  2.16D+00
 E= -2823.64127895988     Delta-E=       -0.000001613090 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64127895988     IErMin=10 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 4.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.100D-01 0.155D-02 0.261D-01 0.921D-01 0.261D+00
 Coeff-Com: -0.434D+00-0.698D+00 0.242D+00 0.152D+01
 Coeff:      0.102D-02-0.100D-01 0.155D-02 0.261D-01 0.921D-01 0.261D+00
 Coeff:     -0.434D+00-0.698D+00 0.242D+00 0.152D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.33D-06 MaxDP=2.78D-04 DE=-1.61D-06 OVMax= 1.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.92D-01  1.09D+00  1.06D+00  1.25D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64128048453     Delta-E=       -0.000001524650 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64128048453     IErMin=11 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.615D-03 0.907D-02-0.189D-01-0.729D-01-0.870D-01 0.646D-01
 Coeff-Com:  0.559D+00-0.121D+00-0.151D+01 0.244D+00 0.193D+01
 Coeff:     -0.615D-03 0.907D-02-0.189D-01-0.729D-01-0.870D-01 0.646D-01
 Coeff:      0.559D+00-0.121D+00-0.151D+01 0.244D+00 0.193D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.37D-06 MaxDP=4.49D-04 DE=-1.52D-06 OVMax= 1.83D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  9.92D-01  1.09D+00  1.07D+00  1.28D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.64128184096     Delta-E=       -0.000001356429 Rises=F Damp=F
 DIIS: error= 7.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64128184096     IErMin=12 ErrMin= 7.11D-06
 ErrMax= 7.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-03 0.387D-02-0.276D-02-0.173D-01-0.356D-01-0.585D-01
 Coeff-Com:  0.191D+00 0.158D+00-0.269D+00-0.335D+00 0.252D+00 0.111D+01
 Coeff:     -0.341D-03 0.387D-02-0.276D-02-0.173D-01-0.356D-01-0.585D-01
 Coeff:      0.191D+00 0.158D+00-0.269D+00-0.335D+00 0.252D+00 0.111D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=1.72D-04 DE=-1.36D-06 OVMax= 6.74D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.92D-01  1.09D+00  1.07D+00  1.29D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.33D+00
 E= -2823.64128208532     Delta-E=       -0.000000244360 Rises=F Damp=F
 DIIS: error= 6.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64128208532     IErMin=13 ErrMin= 6.26D-06
 ErrMax= 6.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 4.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-04-0.123D-02 0.363D-02 0.120D-01 0.117D-01-0.248D-01
 Coeff-Com: -0.870D-01 0.545D-01 0.291D+00-0.107D+00-0.407D+00 0.196D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.657D-04-0.123D-02 0.363D-02 0.120D-01 0.117D-01-0.248D-01
 Coeff:     -0.870D-01 0.545D-01 0.291D+00-0.107D+00-0.407D+00 0.196D+00
 Coeff:      0.106D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=9.53D-05 DE=-2.44D-07 OVMax= 3.73D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  9.92D-01  1.09D+00  1.07D+00  1.30D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00  1.46D+00
 E= -2823.64128219105     Delta-E=       -0.000000105732 Rises=F Damp=F
 DIIS: error= 5.85D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64128219105     IErMin=14 ErrMin= 5.85D-06
 ErrMax= 5.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-03-0.257D-02 0.165D-02 0.107D-01 0.228D-01 0.428D-01
 Coeff-Com: -0.129D+00-0.114D+00 0.187D+00 0.244D+00-0.189D+00-0.777D+00
 Coeff-Com: -0.272D-02 0.171D+01
 Coeff:      0.227D-03-0.257D-02 0.165D-02 0.107D-01 0.228D-01 0.428D-01
 Coeff:     -0.129D+00-0.114D+00 0.187D+00 0.244D+00-0.189D+00-0.777D+00
 Coeff:     -0.272D-02 0.171D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.45D-04 DE=-1.06D-07 OVMax= 5.80D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.92D-01  1.09D+00  1.07D+00  1.30D+00  2.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  2.07D+00  3.00D+00
 E= -2823.64128233567     Delta-E=       -0.000000144621 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64128233567     IErMin=15 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-03 0.296D-02-0.639D-02-0.239D-01-0.250D-01 0.223D-01
 Coeff-Com:  0.183D+00-0.485D-01-0.496D+00 0.783D-01 0.681D+00-0.773D-01
 Coeff-Com: -0.169D+01-0.503D+00 0.290D+01
 Coeff:     -0.194D-03 0.296D-02-0.639D-02-0.239D-01-0.250D-01 0.223D-01
 Coeff:      0.183D+00-0.485D-01-0.496D+00 0.783D-01 0.681D+00-0.773D-01
 Coeff:     -0.169D+01-0.503D+00 0.290D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=3.51D-04 DE=-1.45D-07 OVMax= 1.40D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  9.92D-01  1.09D+00  1.07D+00  1.31D+00  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64128258612     Delta-E=       -0.000000250449 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64128258612     IErMin=16 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03 0.251D-02-0.339D-02-0.143D-01-0.218D-01-0.174D-01
 Coeff-Com:  0.136D+00 0.516D-01-0.263D+00-0.127D+00 0.332D+00 0.422D+00
 Coeff-Com: -0.556D+00-0.115D+01 0.976D+00 0.123D+01
 Coeff:     -0.200D-03 0.251D-02-0.339D-02-0.143D-01-0.218D-01-0.174D-01
 Coeff:      0.136D+00 0.516D-01-0.263D+00-0.127D+00 0.332D+00 0.422D+00
 Coeff:     -0.556D+00-0.115D+01 0.976D+00 0.123D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.31D-04 DE=-2.50D-07 OVMax= 9.25D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.50D-07    CP:  9.92D-01  1.09D+00  1.07D+00  1.32D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00
 E= -2823.64128267690     Delta-E=       -0.000000090778 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64128267690     IErMin=17 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 7.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-04-0.431D-03 0.155D-02 0.584D-02 0.320D-02-0.165D-01
 Coeff-Com: -0.350D-01 0.419D-01 0.140D+00-0.892D-01-0.199D+00 0.204D+00
 Coeff-Com:  0.587D+00-0.200D+00-0.100D+01 0.478D+00 0.108D+01
 Coeff:      0.159D-04-0.431D-03 0.155D-02 0.584D-02 0.320D-02-0.165D-01
 Coeff:     -0.350D-01 0.419D-01 0.140D+00-0.892D-01-0.199D+00 0.204D+00
 Coeff:      0.587D+00-0.200D+00-0.100D+01 0.478D+00 0.108D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.23D-04 DE=-9.08D-08 OVMax= 4.91D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  9.92D-01  1.09D+00  1.07D+00  1.32D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.51D+00
 E= -2823.64128270417     Delta-E=       -0.000000027272 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64128270417     IErMin=17 ErrMin= 1.95D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04-0.577D-03 0.902D-03 0.369D-02 0.505D-02 0.133D-02
 Coeff-Com: -0.320D-01-0.730D-02 0.733D-01 0.183D-01-0.962D-01-0.683D-01
 Coeff-Com:  0.187D+00 0.227D+00-0.333D+00-0.205D+00 0.138D+00 0.109D+01
 Coeff:      0.433D-04-0.577D-03 0.902D-03 0.369D-02 0.505D-02 0.133D-02
 Coeff:     -0.320D-01-0.730D-02 0.733D-01 0.183D-01-0.962D-01-0.683D-01
 Coeff:      0.187D+00 0.227D+00-0.333D+00-0.205D+00 0.138D+00 0.109D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=3.93D-05 DE=-2.73D-08 OVMax= 1.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.74D-08    CP:  9.92D-01  1.09D+00  1.07D+00  1.32D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.65D+00  1.77D+00
 E= -2823.64128271214     Delta-E=       -0.000000007973 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64128271214     IErMin=17 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04 0.374D-03-0.125D-02-0.473D-02-0.261D-02 0.122D-01
 Coeff-Com:  0.289D-01-0.322D-01-0.108D+00 0.670D-01 0.153D+00-0.155D+00
 Coeff-Com: -0.445D+00 0.144D+00 0.767D+00-0.355D+00-0.825D+00-0.741D-01
 Coeff-Com:  0.183D+01
 Coeff:     -0.156D-04 0.374D-03-0.125D-02-0.473D-02-0.261D-02 0.122D-01
 Coeff:      0.289D-01-0.322D-01-0.108D+00 0.670D-01 0.153D+00-0.155D+00
 Coeff:     -0.445D+00 0.144D+00 0.767D+00-0.355D+00-0.825D+00-0.741D-01
 Coeff:      0.183D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.17D-07 MaxDP=4.96D-05 DE=-7.97D-09 OVMax= 1.98D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.35D-08    CP:  9.92D-01  1.09D+00  1.07D+00  1.32D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.79D+00  3.00D+00  3.00D+00
 E= -2823.64128272243     Delta-E=       -0.000000010291 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128272243     IErMin=20 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.729D-04 0.100D-02-0.176D-02-0.697D-02-0.874D-02 0.112D-02
 Coeff-Com:  0.560D-01 0.376D-02-0.139D+00-0.932D-02 0.188D+00 0.429D-01
 Coeff-Com: -0.398D+00-0.269D+00 0.688D+00 0.195D+00-0.418D+00-0.159D+01
 Coeff-Com:  0.528D+00 0.213D+01
 Coeff:     -0.729D-04 0.100D-02-0.176D-02-0.697D-02-0.874D-02 0.112D-02
 Coeff:      0.560D-01 0.376D-02-0.139D+00-0.932D-02 0.188D+00 0.429D-01
 Coeff:     -0.398D+00-0.269D+00 0.688D+00 0.195D+00-0.418D+00-0.159D+01
 Coeff:      0.528D+00 0.213D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.42D-07 MaxDP=8.49D-05 DE=-1.03D-08 OVMax= 3.39D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64128273586     Delta-E=       -0.000000013428 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128273586     IErMin=20 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-04 0.326D-03 0.116D-02-0.148D-03-0.574D-02-0.580D-02
 Coeff-Com:  0.193D-01 0.300D-01-0.396D-01-0.417D-01 0.897D-01 0.158D+00
 Coeff-Com: -0.132D+00-0.278D+00 0.260D+00 0.356D+00-0.495D+00-0.889D+00
 Coeff-Com:  0.689D+00 0.128D+01
 Coeff:     -0.432D-04 0.326D-03 0.116D-02-0.148D-03-0.574D-02-0.580D-02
 Coeff:      0.193D-01 0.300D-01-0.396D-01-0.417D-01 0.897D-01 0.158D+00
 Coeff:     -0.132D+00-0.278D+00 0.260D+00 0.356D+00-0.495D+00-0.889D+00
 Coeff:      0.689D+00 0.128D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=5.81D-05 DE=-1.34D-08 OVMax= 2.33D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.20D-07    CP:  1.00D+00
 E= -2823.64128274079     Delta-E=       -0.000000004933 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274079     IErMin=20 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03 0.354D-03 0.123D-04-0.229D-02-0.315D-02 0.713D-02
 Coeff-Com:  0.170D-01-0.119D-01-0.290D-01 0.246D-01 0.985D-01 0.685D-02
 Coeff-Com: -0.198D+00 0.302D-01 0.199D+00 0.316D+00-0.384D+00-0.501D+00
 Coeff-Com:  0.412D+00 0.102D+01
 Coeff:      0.164D-03 0.354D-03 0.123D-04-0.229D-02-0.315D-02 0.713D-02
 Coeff:      0.170D-01-0.119D-01-0.290D-01 0.246D-01 0.985D-01 0.685D-02
 Coeff:     -0.198D+00 0.302D-01 0.199D+00 0.316D+00-0.384D+00-0.501D+00
 Coeff:      0.412D+00 0.102D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=2.40D-05 DE=-4.93D-09 OVMax= 9.52D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  1.00D+00  1.41D+00
 E= -2823.64128274173     Delta-E=       -0.000000000942 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274173     IErMin=19 ErrMin= 2.85D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-11 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-04 0.242D-03 0.108D-02 0.343D-03-0.436D-02-0.587D-02
 Coeff-Com:  0.989D-02 0.960D-02-0.261D-01-0.427D-01 0.418D-01 0.779D-01
 Coeff-Com: -0.750D-01-0.118D+00 0.120D+00 0.310D+00-0.179D+00-0.431D+00
 Coeff-Com: -0.104D+00 0.142D+01
 Coeff:     -0.378D-04 0.242D-03 0.108D-02 0.343D-03-0.436D-02-0.587D-02
 Coeff:      0.989D-02 0.960D-02-0.261D-01-0.427D-01 0.418D-01 0.779D-01
 Coeff:     -0.750D-01-0.118D+00 0.120D+00 0.310D+00-0.179D+00-0.431D+00
 Coeff:     -0.104D+00 0.142D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=9.10D-08 MaxDP=8.81D-06 DE=-9.42D-10 OVMax= 3.49D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00  1.57D+00  1.80D+00
 E= -2823.64128274203     Delta-E=       -0.000000000294 Rises=F Damp=F
 DIIS: error= 4.50D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274203     IErMin=18 ErrMin= 2.85D-07
 ErrMax= 4.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 5.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03-0.603D-03 0.800D-03 0.135D-02-0.409D-03-0.348D-02
 Coeff-Com:  0.153D-02 0.752D-02-0.241D-02-0.244D-01 0.126D-01 0.302D-01
 Coeff-Com:  0.473D-02-0.138D+00-0.339D-01 0.208D+00 0.627D-01-0.205D+00
 Coeff-Com: -0.648D+00 0.173D+01
 Coeff:     -0.116D-03-0.603D-03 0.800D-03 0.135D-02-0.409D-03-0.348D-02
 Coeff:      0.153D-02 0.752D-02-0.241D-02-0.244D-01 0.126D-01 0.302D-01
 Coeff:      0.473D-02-0.138D+00-0.339D-01 0.208D+00 0.627D-01-0.205D+00
 Coeff:     -0.648D+00 0.173D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.73D-08 MaxDP=3.60D-06 DE=-2.94D-10 OVMax= 1.46D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.64D+00  2.40D+00  1.85D+00
 E= -2823.64128274215     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274215     IErMin=17 ErrMin= 2.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.133D-02 0.342D-03 0.412D-02-0.194D-02-0.645D-02
 Coeff-Com:  0.951D-02 0.202D-01-0.190D-01-0.355D-01 0.407D-01 0.576D-01
 Coeff-Com: -0.849D-01-0.193D+00 0.134D+00 0.310D+00 0.681D-01-0.120D+01
 Coeff-Com:  0.399D+00 0.150D+01
 Coeff:      0.410D-03-0.133D-02 0.342D-03 0.412D-02-0.194D-02-0.645D-02
 Coeff:      0.951D-02 0.202D-01-0.190D-01-0.355D-01 0.407D-01 0.576D-01
 Coeff:     -0.849D-01-0.193D+00 0.134D+00 0.310D+00 0.681D-01-0.120D+01
 Coeff:      0.399D+00 0.150D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.95D-08 MaxDP=2.99D-06 DE=-1.16D-10 OVMax= 1.62D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.71D+00  3.00D+00  2.89D+00  2.26D+00
 E= -2823.64128274232     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 2.81D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274232     IErMin=20 ErrMin= 2.81D-07
 ErrMax= 2.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 2.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-02 0.118D-02 0.454D-02-0.254D-02-0.818D-02 0.105D-01
 Coeff-Com:  0.288D-01-0.816D-02-0.590D-01 0.266D-01 0.678D-01 0.364D-01
 Coeff-Com: -0.156D+00-0.582D-01 0.194D+00 0.213D+00-0.330D+00-0.114D+01
 Coeff-Com:  0.802D+00 0.138D+01
 Coeff:     -0.119D-02 0.118D-02 0.454D-02-0.254D-02-0.818D-02 0.105D-01
 Coeff:      0.288D-01-0.816D-02-0.590D-01 0.266D-01 0.678D-01 0.364D-01
 Coeff:     -0.156D+00-0.582D-01 0.194D+00 0.213D+00-0.330D+00-0.114D+01
 Coeff:      0.802D+00 0.138D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=3.73D-06 DE=-1.77D-10 OVMax= 1.98D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.69D-08    CP:  1.00D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00
 E= -2823.64128274246     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64128274246     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.448D-03-0.228D-03 0.170D-02 0.202D-03-0.586D-02-0.442D-02
 Coeff-Com:  0.157D-01 0.672D-02-0.258D-01-0.226D-01 0.755D-01 0.708D-01
 Coeff-Com: -0.111D+00-0.106D+00 0.432D-01 0.495D+00-0.496D+00-0.410D+00
 Coeff-Com:  0.224D+00 0.125D+01
 Coeff:     -0.448D-03-0.228D-03 0.170D-02 0.202D-03-0.586D-02-0.442D-02
 Coeff:      0.157D-01 0.672D-02-0.258D-01-0.226D-01 0.755D-01 0.708D-01
 Coeff:     -0.111D+00-0.106D+00 0.432D-01 0.495D+00-0.496D+00-0.410D+00
 Coeff:      0.224D+00 0.125D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=1.85D-06 DE=-1.42D-10 OVMax= 9.50D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.46D-09    CP:  1.00D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.54D+00
 E= -2823.64128274244     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 6.49D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.64128274246     IErMin=20 ErrMin= 6.49D-08
 ErrMax= 6.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 3.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03-0.105D-03 0.969D-03-0.121D-02-0.395D-02-0.465D-03
 Coeff-Com:  0.970D-02-0.219D-02-0.103D-01-0.146D-01 0.323D-01 0.207D-01
 Coeff-Com: -0.483D-01-0.626D-01 0.895D-01 0.341D+00-0.266D+00-0.429D+00
 Coeff-Com:  0.134D+00 0.121D+01
 Coeff:     -0.192D-03-0.105D-03 0.969D-03-0.121D-02-0.395D-02-0.465D-03
 Coeff:      0.970D-02-0.219D-02-0.103D-01-0.146D-01 0.323D-01 0.207D-01
 Coeff:     -0.483D-01-0.626D-01 0.895D-01 0.341D+00-0.266D+00-0.429D+00
 Coeff:      0.134D+00 0.121D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=7.79D-07 DE= 2.91D-11 OVMax= 3.77D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.86D-09    CP:  1.00D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  1.49D+00
 E= -2823.64128274240     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 3.05D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2823.64128274246     IErMin=20 ErrMin= 3.05D-08
 ErrMax= 3.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03 0.525D-04 0.752D-03 0.336D-03-0.276D-02 0.346D-03
 Coeff-Com:  0.388D-02 0.234D-02-0.158D-01-0.117D-01 0.251D-01 0.208D-01
 Coeff-Com: -0.152D-01-0.119D+00 0.174D+00 0.885D-01-0.138D+00-0.352D+00
 Coeff-Com:  0.257D+00 0.108D+01
 Coeff:     -0.148D-03 0.525D-04 0.752D-03 0.336D-03-0.276D-02 0.346D-03
 Coeff:      0.388D-02 0.234D-02-0.158D-01-0.117D-01 0.251D-01 0.208D-01
 Coeff:     -0.152D-01-0.119D+00 0.174D+00 0.885D-01-0.138D+00-0.352D+00
 Coeff:      0.257D+00 0.108D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.15D-09 MaxDP=2.89D-07 DE= 4.00D-11 OVMax= 1.25D-06

 Error on total polarization charges =  0.00912
 SCF Done:  E(UBHandHLYP) =  -2823.64128274     A.U. after   29 cycles
            NFock= 29  Conv=0.42D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7634 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819683425300D+03 PE=-1.003179776073D+04 EE= 2.711155334892D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7634,   after     0.7983
 Leave Link  502 at Thu Apr  1 04:36:06 2021, MaxMem=  4294967296 cpu:      6722.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40160227D+02


 **** Warning!!: The largest beta MO coefficient is  0.43277156D+02

 Leave Link  801 at Thu Apr  1 04:36:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 04:36:10 2021, MaxMem=  4294967296 cpu:        52.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 04:36:10 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     234
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 04:42:49 2021, MaxMem=  4294967296 cpu:      6340.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.79D+01 2.06D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.66D+00 4.78D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.17D-01 6.47D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.99D-03 7.12D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.28D-05 4.42D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.42D-07 3.95D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 5.12D-09 4.66D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 4.29D-11 4.18D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.38D-13 3.97D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.98D-15 3.00D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 4.02D-15 3.88D-09.
      2 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.51D-15 2.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   709 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 05:16:18 2021, MaxMem=  4294967296 cpu:     32017.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     234
 Leave Link  701 at Thu Apr  1 05:16:38 2021, MaxMem=  4294967296 cpu:       298.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 05:16:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 05:21:41 2021, MaxMem=  4294967296 cpu:      4825.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.10695677D+00-3.22501909D+00 2.04418776D+00
 Polarizability= 1.53238603D+02 2.77982889D+00 1.46831289D+02
                -6.73326158D+00-7.20329753D+00 1.42240860D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000090082    0.000052285    0.000004894
      2        6          -0.000176915   -0.000044493   -0.000180810
      3        7          -0.000330216    0.000098320    0.000032642
      4        1          -0.000020589    0.000018406   -0.000018333
      5        1          -0.000061330   -0.000002604    0.000027445
      6        1          -0.000243852    0.000048826   -0.000070454
      7        1           0.000004057   -0.000241343    0.000026058
      8        8           0.000039290   -0.000090415   -0.000249470
      9        8           0.000044783    0.000116845    0.000001549
     10        1           0.000023421    0.000012945   -0.000056972
     11        1           0.000183281   -0.000002278    0.000372918
     12        6           0.000034064   -0.000206260    0.000123678
     13        6           0.000306459    0.000012879    0.000013882
     14        7          -0.000047924    0.000045117   -0.000120280
     15        1           0.000067052   -0.000041326   -0.000052813
     16        1           0.000124630    0.000101687    0.000039560
     17        1          -0.000189347   -0.000031288    0.000022823
     18        1          -0.000079037   -0.000043034    0.000029038
     19        1          -0.000118512    0.000017376   -0.000115962
     20        8           0.000324095   -0.000023027   -0.000074500
     21        1          -0.000202632    0.000224712    0.000141540
     22        8           0.000636999   -0.000125738    0.000105160
     23        1           0.000050814    0.000023076   -0.000070529
     24        8           0.000222826    0.000277961   -0.000142786
     25        1          -0.000054536    0.000026375   -0.000086808
     26        1          -0.000069029   -0.000108471    0.000299950
     27        8          -0.000187915   -0.000298066   -0.000189716
     28        1          -0.000045688    0.000006925   -0.000049853
     29        1           0.000130485   -0.000021290    0.000104404
     30       29          -0.000245188    0.000055993    0.000288491
     31       17          -0.000209631    0.000139906   -0.000154746
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000636999 RMS     0.000154862
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 05:21:42 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004624765 RMS     0.000685142
 Search for a local minimum.
 Step number  13 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68514D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.23D-06 DEPred=-2.66D-04 R= 1.22D-02
 Trust test= 1.22D-02 RLast= 5.95D-01 DXMaxT set to 3.57D-01
 ITU= -1  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---   -0.00004   0.00036   0.00073   0.00278   0.00323
     Eigenvalues ---    0.00412   0.00552   0.00557   0.00606   0.00743
     Eigenvalues ---    0.00775   0.00972   0.01516   0.01960   0.02501
     Eigenvalues ---    0.02829   0.02870   0.03705   0.03782   0.04013
     Eigenvalues ---    0.04091   0.04116   0.04204   0.04524   0.04723
     Eigenvalues ---    0.04909   0.05215   0.05272   0.05432   0.05574
     Eigenvalues ---    0.05720   0.06122   0.06719   0.07176   0.07494
     Eigenvalues ---    0.07800   0.07937   0.08896   0.09152   0.09866
     Eigenvalues ---    0.10162   0.10581   0.10863   0.11005   0.11976
     Eigenvalues ---    0.12341   0.12665   0.13662   0.14117   0.14839
     Eigenvalues ---    0.15235   0.16695   0.16984   0.17331   0.19849
     Eigenvalues ---    0.21914   0.22309   0.23074   0.24495   0.26115
     Eigenvalues ---    0.31267   0.31679   0.31899   0.32366   0.33238
     Eigenvalues ---    0.34739   0.35075   0.36335   0.36828   0.37182
     Eigenvalues ---    0.37494   0.37668   0.44430   0.44935   0.45343
     Eigenvalues ---    0.45971   0.46493   0.46746   0.46995   0.47249
     Eigenvalues ---    0.51199   0.55688   0.56250   0.56439   0.56791
     Eigenvalues ---    0.68978   0.80964
 Eigenvalue     1 is  -4.06D-05 should be greater than     0.000000 Eigenvector:
                          D49       D51       D50       D52       D1
   1                   -0.45119   0.41588   0.40924   0.40305  -0.14274
                          D4        D38       D37       D7        D39
   1                   -0.13851   0.13844   0.13652  -0.13366   0.13016
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.89016595D-04 EMin=-4.05546336D-05
 Quintic linear search produced a step of -0.49459.
 Iteration  1 RMS(Cart)=  0.08936813 RMS(Int)=  0.01480093
 Iteration  2 RMS(Cart)=  0.04073980 RMS(Int)=  0.00091886
 Iteration  3 RMS(Cart)=  0.00316873 RMS(Int)=  0.00022136
 Iteration  4 RMS(Cart)=  0.00000891 RMS(Int)=  0.00022129
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022129
 ITry= 1 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89493   0.00014   0.00044  -0.00198  -0.00154   2.89339
    R2        2.79574  -0.00011  -0.00038  -0.00039  -0.00077   2.79497
    R3        2.04527  -0.00002   0.00002  -0.00017  -0.00015   2.04512
    R4        2.04147   0.00003   0.00002  -0.00031  -0.00029   2.04118
    R5        2.54948   0.00006   0.00005   0.00341   0.00346   2.55294
    R6        2.66004  -0.00006   0.00049  -0.00131  -0.00082   2.65921
    R7        2.06312  -0.00002   0.00006  -0.00374  -0.00368   2.05944
    R8        1.91095  -0.00013  -0.00010  -0.00033  -0.00043   1.91052
    R9        1.90993  -0.00003  -0.00004  -0.00043  -0.00046   1.90947
   R10        3.84448   0.00017  -0.00276  -0.00208  -0.00484   3.83965
   R11        1.80433  -0.00035  -0.00017  -0.00044  -0.00062   1.80371
   R12        2.90644   0.00015   0.00042   0.00179   0.00221   2.90865
   R13        2.61586   0.00011  -0.00023   0.00231   0.00208   2.61795
   R14        2.55570  -0.00051   0.00043  -0.00570  -0.00527   2.55043
   R15        2.06708  -0.00004  -0.00063   0.00060  -0.00003   2.06705
   R16        2.80695  -0.00027  -0.00084  -0.00088  -0.00172   2.80523
   R17        2.03916  -0.00002  -0.00001  -0.00001  -0.00002   2.03914
   R18        2.04265  -0.00005   0.00027  -0.00025   0.00003   2.04268
   R19        1.91717  -0.00008   0.00027   0.00014   0.00041   1.91759
   R20        1.91689  -0.00009  -0.00031  -0.00032  -0.00063   1.91626
   R21        1.92209   0.00007   0.00006   0.00039   0.00046   1.92255
   R22        1.81559   0.00087   0.00038   0.00113   0.00152   1.81711
   R23        3.81950   0.00082  -0.06310  -0.06919  -0.13228   3.68722
   R24        1.80729   0.00001   0.00036  -0.00002   0.00035   1.80763
   R25        1.80530   0.00031   0.00046  -0.00011   0.00035   1.80565
   R26        3.79683   0.00016   0.00545  -0.00951  -0.00406   3.79277
   R27        1.80998   0.00004   0.00024   0.00032   0.00055   1.81054
   R28        1.83907  -0.00011   0.00038   0.00024   0.00062   1.83969
   R29        3.85017   0.00034   0.00604   0.01074   0.01678   3.86695
   R30        4.25897   0.00007  -0.00040  -0.00248  -0.00288   4.25609
    A1        1.94567  -0.00103   0.00032  -0.01602  -0.01571   1.92995
    A2        1.88621   0.00007  -0.00135   0.00117  -0.00014   1.88607
    A3        1.90447   0.00050   0.00124   0.00160   0.00281   1.90728
    A4        1.91388   0.00029  -0.00090   0.01079   0.00987   1.92375
    A5        1.90811   0.00035   0.00053  -0.00015   0.00034   1.90845
    A6        1.90502  -0.00017   0.00014   0.00292   0.00304   1.90806
    A7        1.91776   0.00067   0.00484  -0.03554  -0.03086   1.88690
    A8        1.88580  -0.00112  -0.00167  -0.00017  -0.00205   1.88376
    A9        1.88698   0.00023  -0.00020   0.00836   0.00822   1.89520
   A10        1.97246   0.00008  -0.00088  -0.00796  -0.00924   1.96321
   A11        1.86864  -0.00017  -0.00239   0.02995   0.02769   1.89633
   A12        1.93068   0.00035   0.00040   0.00564   0.00603   1.93671
   A13        1.88506  -0.00030   0.00004   0.00499   0.00482   1.88988
   A14        1.87156   0.00046  -0.00016   0.00904   0.00907   1.88063
   A15        2.11634  -0.00059  -0.00398  -0.03263  -0.03664   2.07970
   A16        1.81812  -0.00008   0.00010   0.00166   0.00165   1.81977
   A17        1.87248   0.00044   0.00409   0.00003   0.00387   1.87635
   A18        1.87867   0.00013   0.00040   0.02136   0.02185   1.90052
   A19        1.93272   0.00023   0.00110   0.00327   0.00437   1.93709
   A20        1.94500  -0.00043  -0.00091  -0.01062  -0.01154   1.93345
   A21        1.86518  -0.00007  -0.00022   0.00106   0.00084   1.86602
   A22        1.90995  -0.00001  -0.00072  -0.00244  -0.00315   1.90680
   A23        2.01893   0.00072  -0.00152   0.00364   0.00209   2.02102
   A24        1.87059  -0.00014   0.00121   0.00563   0.00681   1.87739
   A25        1.85039  -0.00008   0.00230   0.00305   0.00534   1.85572
   A26        1.90002  -0.00047  -0.00303  -0.00442  -0.00745   1.89256
   A27        1.94022   0.00008   0.00113   0.00158   0.00271   1.94293
   A28        1.91620   0.00028   0.00092  -0.00098  -0.00007   1.91613
   A29        1.90142   0.00026   0.00075   0.00108   0.00183   1.90325
   A30        1.88264  -0.00005   0.00002  -0.00009  -0.00008   1.88256
   A31        1.92222  -0.00011   0.00013   0.00271   0.00283   1.92505
   A32        1.96341  -0.00010  -0.00140  -0.00006  -0.00147   1.96194
   A33        1.93733   0.00003   0.00158   0.00089   0.00247   1.93979
   A34        1.92248  -0.00012  -0.00140  -0.00463  -0.00603   1.91645
   A35        1.87185   0.00010   0.00082   0.00075   0.00156   1.87341
   A36        1.88123   0.00009  -0.00017   0.00077   0.00059   1.88182
   A37        1.88463   0.00001   0.00066   0.00254   0.00320   1.88783
   A38        1.93323   0.00400  -0.00591   0.00293  -0.00298   1.93025
   A39        2.78834   0.00462   0.01501   0.11309   0.12809   2.91643
   A40        1.88703   0.00009  -0.00363   0.00310   0.00035   1.88739
   A41        1.99205   0.00003  -0.01155   0.00219  -0.00863   1.98342
   A42        2.22903  -0.00010  -0.01678   0.00648  -0.00961   2.21942
   A43        1.85888  -0.00108   0.00888   0.00040   0.00935   1.86823
   A44        2.05208  -0.00086  -0.01035  -0.01225  -0.02270   2.02938
   A45        1.74016   0.00323   0.00064   0.02087   0.02152   1.76168
   A46        1.88740   0.00026  -0.00087  -0.00092  -0.00180   1.88560
   A47        1.94882  -0.00028  -0.00317  -0.01277  -0.01596   1.93286
   A48        1.97177  -0.00118   0.00507   0.00450   0.00966   1.98143
   A49        1.60644   0.00016  -0.00382   0.01195   0.00956   1.61600
   A50        1.53772  -0.00022   0.00382   0.00398   0.00851   1.54623
   A51        1.56729  -0.00016   0.00126  -0.00664  -0.00465   1.56264
   A52        1.56829   0.00013  -0.00307  -0.00951  -0.01257   1.55572
   A53        3.10600  -0.00008   0.00075  -0.00553  -0.00406   3.10195
   A54        3.13557  -0.00003  -0.00181  -0.01615  -0.01722   3.11835
   A55        3.11823  -0.00057  -0.02703  -0.01668  -0.04383   3.07440
   A56        3.27614   0.00028  -0.02241  -0.07418  -0.09697   3.17917
    D1       -1.34380   0.00003  -0.00696   0.13314   0.12604  -1.21776
    D2        0.81544  -0.00017  -0.00607   0.10067   0.09471   0.91015
    D3        2.90560  -0.00026  -0.00664   0.11201   0.10541   3.01101
    D4        2.83498   0.00026  -0.00517   0.12884   0.12351   2.95849
    D5       -1.28897   0.00006  -0.00428   0.09638   0.09218  -1.19679
    D6        0.80118  -0.00003  -0.00485   0.10771   0.10289   0.90407
    D7        0.76544   0.00015  -0.00527   0.12378   0.11837   0.88381
    D8        2.92468  -0.00006  -0.00438   0.09131   0.08704   3.01172
    D9       -1.26835  -0.00014  -0.00495   0.10265   0.09774  -1.17061
   D10       -1.22493   0.00040   0.01568  -0.03887  -0.02319  -1.24812
   D11        3.10809   0.00041   0.01562  -0.04737  -0.03173   3.07636
   D12        0.94360   0.00026   0.01830  -0.06038  -0.04202   0.90159
   D13        0.86318   0.00002   0.01361  -0.04051  -0.02695   0.83623
   D14       -1.08699   0.00003   0.01355  -0.04900  -0.03548  -1.12247
   D15        3.03171  -0.00012   0.01623  -0.06201  -0.04577   2.98594
   D16        2.95114   0.00020   0.01356  -0.03049  -0.01695   2.93419
   D17        1.00097   0.00021   0.01351  -0.03899  -0.02548   0.97549
   D18       -1.16351   0.00006   0.01619  -0.05200  -0.03577  -1.19929
   D19        2.68049  -0.00019  -0.01055  -0.03928  -0.04986   2.63063
   D20       -1.47685  -0.00008  -0.00617  -0.08949  -0.09563  -1.57248
   D21        0.61810   0.00000  -0.00954  -0.05253  -0.06207   0.55603
   D22        1.40248   0.00044   0.03746   0.08577   0.12295   1.52543
   D23       -1.60437   0.00072   0.01521   0.01205   0.02731  -1.57706
   D24       -2.70633  -0.00004   0.03821   0.06687   0.10492  -2.60141
   D25        0.57000   0.00024   0.01596  -0.00685   0.00928   0.57928
   D26       -0.75868   0.00013   0.04042   0.07862   0.11899  -0.63970
   D27        2.51765   0.00041   0.01817   0.00490   0.02335   2.54099
   D28       -0.86162   0.00056   0.00659   0.02927   0.03585  -0.82577
   D29       -2.95620   0.00049   0.00691   0.02981   0.03672  -2.91948
   D30        1.19566   0.00039   0.00536   0.02600   0.03136   1.22702
   D31       -3.08279  -0.00001   0.00929   0.03109   0.04037  -3.04242
   D32        1.10581  -0.00008   0.00961   0.03163   0.04124   1.14705
   D33       -1.02552  -0.00018   0.00806   0.02783   0.03588  -0.98963
   D34        1.20412   0.00013   0.00707   0.02817   0.03525   1.23937
   D35       -0.89046   0.00006   0.00740   0.02871   0.03612  -0.85434
   D36       -3.02179  -0.00005   0.00585   0.02490   0.03076  -2.99102
   D37       -1.44665  -0.00008   0.00191  -0.14940  -0.14750  -1.59415
   D38        0.68827   0.00003  -0.00029  -0.15385  -0.15416   0.53411
   D39        2.74733   0.00026   0.00256  -0.14380  -0.14122   2.60611
   D40       -1.29978   0.00010   0.00755   0.00785   0.01540  -1.28438
   D41        2.88584   0.00003   0.00636   0.00631   0.01267   2.89851
   D42        0.79941   0.00007   0.00544   0.00558   0.01102   0.81043
   D43        0.81867   0.00008   0.00754   0.00774   0.01527   0.83395
   D44       -1.27890   0.00000   0.00635   0.00620   0.01255  -1.26635
   D45        2.91786   0.00004   0.00543   0.00546   0.01090   2.92875
   D46        2.90503   0.00006   0.00813   0.01154   0.01967   2.92470
   D47        0.80746  -0.00001   0.00694   0.01000   0.01694   0.82440
   D48       -1.27897   0.00003   0.00602   0.00927   0.01529  -1.26368
   D49       -0.80476  -0.00204  -0.10508   0.44937   0.34429  -0.46047
   D50        2.34809   0.00012   0.10587  -0.38709  -0.28118   2.06691
   D51       -1.81617  -0.00096   0.10477  -0.39613  -0.29123  -2.10741
   D52        0.32034  -0.00055   0.10605  -0.38188  -0.27601   0.04434
   D53        3.03329   0.00036   0.05830   0.00601   0.06396   3.09725
   D54       -0.13623  -0.00023   0.03218  -0.00889   0.02320  -0.11303
   D55        0.57217   0.00029   0.10869  -0.01519   0.09359   0.66576
   D56       -2.59735  -0.00030   0.08257  -0.03009   0.05284  -2.54451
   D57       -1.57047  -0.00059  -0.02848   0.02249  -0.00617  -1.57663
   D58        1.59449  -0.00002  -0.00145   0.03916   0.03766   1.63215
   D59        2.75424  -0.00089  -0.03773   0.01605  -0.02170   2.73255
   D60       -0.36399  -0.00031  -0.01070   0.03273   0.02214  -0.34185
   D61        0.62224  -0.00015  -0.03793   0.02353  -0.01440   0.60784
   D62       -2.49599   0.00042  -0.01090   0.04020   0.02943  -2.46656
         Item               Value     Threshold  Converged?
 Maximum Force            0.004625     0.000450     NO 
 RMS     Force            0.000685     0.000300     NO 
 Maximum Displacement     0.480573     0.001800     NO 
 RMS     Displacement     0.093378     0.001200     NO 
 Predicted change in Energy=-2.412175D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 05:21:43 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.095088   -0.786195    1.039320
      2          6           0       -3.343712   -1.044737   -0.449189
      3          7           0       -1.647173   -0.649759    1.308519
      4          1           0       -3.502452   -1.619265    1.597243
      5          1           0       -3.600759    0.122006    1.332879
      6          1           0       -1.220289   -1.561650    1.217124
      7          1           0       -1.535909   -0.419605    2.286093
      8          8           0       -3.050603    0.086726   -1.126660
      9          8           0       -2.538509   -2.130329   -0.840770
     10          1           0       -4.400168   -1.271872   -0.590591
     11          1           0       -2.941509   -2.613460   -1.558553
     12          6           0        2.676800   -0.717607    0.858508
     13          6           0        3.714610    0.081012    0.049637
     14          7           0        4.717167   -0.868660   -0.495002
     15          1           0        4.217988    0.808667    0.667306
     16          1           0        3.231420    0.568200   -0.785590
     17          1           0        5.349221   -1.215623    0.219019
     18          1           0        5.283594   -0.430613   -1.213024
     19          1           0        4.244660   -1.669281   -0.908265
     20          8           0        2.244756   -1.824620    0.146415
     21          1           0        1.465734   -1.608888   -0.374358
     22          8           0        1.715149    0.152864    1.231348
     23          1           0        3.139296   -1.078762    1.781620
     24          8           0       -0.960851    2.185814    1.425541
     25          1           0       -0.527098    3.001626    1.177921
     26          1           0       -1.025728    2.160764    2.378515
     27          8           0       -0.177269   -0.867330   -1.121204
     28          1           0        0.039913   -0.519362   -1.987054
     29          1           0       -0.921982   -1.486008   -1.223095
     30         29           0       -0.552006    0.651949    0.197397
     31         17           0        0.551913    2.063031   -1.167420
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531116   0.000000
     3  N    1.479033   2.474629   0.000000
     4  H    1.082233   2.131470   2.113141   0.000000
     5  H    1.080143   2.145490   2.100645   1.763967   0.000000
     6  H    2.036619   2.748222   1.011004   2.314321   2.918002
     7  H    2.029746   3.337770   1.010446   2.404369   2.337855
     8  O    2.335689   1.350959   2.905533   3.245647   2.520566
     9  O    2.377228   1.407195   2.757900   2.671007   3.305471
    10  H    2.143764   1.089809   3.401856   2.390228   2.506329
    11  H    3.179847   1.962995   3.708306   3.355909   4.034571
    12  C    5.775126   6.169575   4.347856   6.288233   6.351198
    13  C    6.935669   7.164918   5.555856   7.574432   7.427181
    14  N    7.961926   8.062932   6.618567   8.514871   8.573824
    15  H    7.494202   7.865175   6.077687   8.146462   7.877011
    16  H    6.722305   6.778429   5.446962   7.470471   7.166985
    17  H    8.494920   8.720252   7.103292   8.967417   9.117680
    18  H    8.683421   8.682799   7.378465   9.300812   9.258441
    19  H    7.644921   7.627857   6.377088   8.142347   8.353564
    20  O    5.512671   5.673971   4.228227   5.931061   6.274320
    21  H    4.845246   4.842999   3.666360   5.345109   5.619609
    22  O    4.904803   5.463564   3.457654   5.522471   5.316967
    23  H    6.285233   6.856170   4.828888   6.666256   6.860872
    24  O    3.679263   4.430475   2.919796   4.579067   3.352165
    25  H    4.578359   5.191711   3.821549   5.511915   4.214691
    26  H    3.841908   4.862530   3.070850   4.586193   3.446835
    27  O    3.631545   3.241827   2.848071   4.360299   4.326846
    28  H    4.365589   3.753660   3.704601   5.158035   4.968682
    29  H    3.214133   2.580393   2.763021   3.825034   4.036652
    30  Cu   3.040453   3.330231   2.031853   3.977828   3.296218
    31  Cl   5.127222   5.034876   4.280828   6.135189   5.221471
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595799   0.000000
     8  O    3.400076   3.767964   0.000000
     9  O    2.509189   3.702574   2.293318   0.000000
    10  H    3.669256   4.147969   1.988589   2.065264   0.000000
    11  H    3.431222   4.644353   2.736684   0.954483   2.205561
    12  C    4.003537   4.457995   6.114817   5.664165   7.245038
    13  C    5.330534   5.728901   6.866717   6.692111   8.251655
    14  N    6.218118   6.858359   7.851751   7.372665   9.126747
    15  H    5.957815   6.102168   7.521431   7.520787   8.954528
    16  H    5.325865   5.756598   6.309672   6.370022   7.852709
    17  H    6.653902   7.232666   8.606045   8.011000   9.783110
    18  H    7.034583   7.664826   8.350684   8.013295   9.740143
    19  H    5.864685   6.721651   7.506804   6.799154   8.659787
    20  O    3.636222   4.565711   5.771896   4.893630   6.708482
    21  H    3.122462   4.183569   4.882455   4.064899   5.879553
    22  O    3.399494   3.465485   5.317609   5.253594   6.538076
    23  H    4.422422   4.748318   6.937673   6.341939   7.906213
    24  O    3.762211   2.803472   3.909855   5.123892   5.277242
    25  H    4.615792   3.735046   4.491750   5.870081   6.032503
    26  H    3.904234   2.631944   4.548407   5.573668   5.655565
    27  O    2.652876   3.695407   3.027590   2.692446   4.275288
    28  H    3.597392   4.555541   3.264798   3.249221   4.714944
    29  H    2.459548   3.718672   2.648362   1.781707   3.541708
    30  Cu   2.527145   2.545377   2.883676   3.572822   4.373827
    31  Cl   4.686690   4.738062   4.109204   5.219356   5.998118
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.403268   0.000000
    13  C    7.358694   1.539193   0.000000
    14  N    7.926587   2.453142   1.484462   0.000000
    15  H    8.241590   2.177460   1.079068   2.100849   0.000000
    16  H    6.987524   2.159621   1.080938   2.087211   1.772582
    17  H    8.593598   2.792634   2.093301   1.014742   2.361864
    18  H    8.516838   3.342004   2.077928   1.014042   2.491380
    19  H    7.277044   2.546636   2.064474   1.017370   2.936556
    20  O    5.516025   1.385358   2.408582   2.727286   3.331542
    21  H    4.672823   1.944484   2.844816   3.336811   3.808483
    22  O    6.092665   1.349630   2.323671   3.610526   2.648098
    23  H    7.105509   1.093834   2.162366   2.777917   2.442879
    24  O    5.988394   4.688697   5.308789   6.727420   5.412192
    25  H    6.696780   4.919317   5.272105   6.729048   5.252203
    26  H    6.477958   4.929924   5.676253   7.100376   5.679169
    27  O    3.298677   3.476692   4.173361   4.934332   5.032496
    28  H    3.668479   3.884546   4.244050   4.921883   5.124998
    29  H    2.337129   4.227853   5.057013   5.719373   5.937882
    30  Cu   4.410893   3.569025   4.307182   5.527735   4.795646
    31  Cl   5.850347   4.043696   3.925847   5.137733   4.287162
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.945564   0.000000
    18  H    2.322013   1.634410   0.000000
    19  H    2.459273   1.642142   1.645163   0.000000
    20  O    2.750950   3.164467   3.609136   2.266295   0.000000
    21  H    2.833102   3.948193   4.082615   2.830394   0.961572
    22  O    2.557268   4.012985   4.364538   3.781081   2.316895
    23  H    3.051481   2.710023   3.739787   2.967495   2.007587
    24  O    5.008085   7.269284   7.266416   6.885183   5.291093
    25  H    4.889110   7.296287   7.159680   6.995657   5.660373
    26  H    5.538152   7.530165   7.708562   7.297201   5.617973
    27  O    3.713831   5.697333   5.479067   4.499102   2.896458
    28  H    3.579389   5.791399   5.301245   4.490657   3.334175
    29  H    4.654238   6.440558   6.294691   5.179468   3.466763
    30  Cu   3.909935   6.189732   6.100447   5.442297   3.736024
    31  Cl   3.091937   5.973772   5.348752   5.256776   4.439111
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.396720   0.000000
    23  H    2.780303   1.961606   0.000000
    24  O    4.850538   3.366240   5.253138   0.000000
    25  H    5.257165   3.625737   5.518737   0.956559   0.000000
    26  H    5.291121   3.586093   5.310201   0.955508   1.548259
    27  O    1.951191   3.186933   4.412562   4.052357   4.514108
    28  H    2.412638   3.690043   4.911417   4.468256   4.768221
    29  H    2.537054   3.957859   5.068347   4.527589   5.104867
    30  Cu   3.083758   2.541286   4.373881   2.007047   2.546180
    31  Cl   3.866136   3.279625   5.026157   3.004493   2.746971
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.705026   0.000000
    28  H    5.232290   0.958095   0.000000
    29  H    5.126529   0.973521   1.563100   0.000000
    30  Cu   2.694106   2.046300   2.548365   2.593364   0.000000
    31  Cl   3.882288   3.020075   2.757299   3.843325   2.252225
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.107910   -0.627418    1.089975
      2          6           0       -3.361497   -1.024308   -0.366901
      3          7           0       -1.657633   -0.493248    1.347337
      4          1           0       -3.531200   -1.394498    1.725304
      5          1           0       -3.596021    0.314483    1.293149
      6          1           0       -1.248360   -1.417705    1.345588
      7          1           0       -1.541940   -0.171535    2.298188
      8          8           0       -3.046707    0.030295   -1.150362
      9          8           0       -2.577322   -2.157971   -0.649881
     10          1           0       -4.422128   -1.243828   -0.487553
     11          1           0       -2.989554   -2.700642   -1.318170
     12          6           0        2.664225   -0.687155    0.913980
     13          6           0        3.717176    0.009238    0.033385
     14          7           0        4.701276   -1.007792   -0.414748
     15          1           0        4.234465    0.783605    0.578505
     16          1           0        3.243420    0.422276   -0.846037
     17          1           0        5.326562   -1.295897    0.330715
     18          1           0        5.276001   -0.652372   -1.170823
     19          1           0        4.213454   -1.835531   -0.749293
     20          8           0        2.210961   -1.849544    0.311800
     21          1           0        1.436217   -1.670472   -0.228870
     22          8           0        1.719496    0.233616    1.198880
     23          1           0        3.119717   -0.965857    1.868613
     24          8           0       -0.916922    2.326651    1.190094
     25          1           0       -0.467572    3.106149    0.865327
     26          1           0       -0.982245    2.395395    2.140884
     27          8           0       -0.192245   -0.973543   -1.047129
     28          1           0        0.031563   -0.715416   -1.942241
     29          1           0       -0.948717   -1.584822   -1.089913
     30         29           0       -0.537673    0.673357    0.117237
     31         17           0        0.593135    1.924026   -1.375953
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7062905      0.2983530      0.2628516
 Leave Link  202 at Thu Apr  1 05:21:43 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1678.8197373437 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2373
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       7.12%
 GePol: Cavity surface area                          =    311.578 Ang**2
 GePol: Cavity volume                                =    323.943 Ang**3
 Leave Link  301 at Thu Apr  1 05:21:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.75D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 05:21:46 2021, MaxMem=  4294967296 cpu:        44.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 05:21:46 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999916    0.011098   -0.000440   -0.006725 Ang=   1.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7635 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41357091020    
 Leave Link  401 at Thu Apr  1 05:21:52 2021, MaxMem=  4294967296 cpu:        82.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16893387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   1925    442.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    274.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.30D-11 for   1985   1984.
 E= -2823.60694108066    
 DIIS: error= 4.06D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.60694108066     IErMin= 1 ErrMin= 4.06D-03
 ErrMax= 4.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-02 BMatP= 8.65D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.44D-03 MaxDP=8.73D-02              OVMax= 3.85D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-03    CP:  1.01D+00
 E= -2823.63874051653     Delta-E=       -0.031799435876 Rises=F Damp=F
 DIIS: error= 9.18D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.63874051653     IErMin= 2 ErrMin= 9.18D-04
 ErrMax= 9.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 8.65D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03
 Coeff-Com: -0.131D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.130D+00 0.113D+01
 Gap=     0.229 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=1.40D-02 DE=-3.18D-02 OVMax= 1.53D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  1.01D+00  1.08D+00
 E= -2823.64024881289     Delta-E=       -0.001508296357 Rises=F Damp=F
 DIIS: error= 4.63D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64024881289     IErMin= 3 ErrMin= 4.63D-04
 ErrMax= 4.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 3.16D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03
 Coeff-Com: -0.671D-01 0.445D+00 0.622D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.668D-01 0.443D+00 0.624D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=2.64D-03 DE=-1.51D-03 OVMax= 5.63D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.01D-05    CP:  1.01D+00  1.08D+00  9.24D-01
 E= -2823.64050457710     Delta-E=       -0.000255764216 Rises=F Damp=F
 DIIS: error= 3.12D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64050457710     IErMin= 4 ErrMin= 3.12D-04
 ErrMax= 3.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 1.07D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03
 Coeff-Com:  0.293D-02-0.737D-01 0.238D+00 0.832D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.292D-02-0.735D-01 0.238D+00 0.833D+00
 Gap=     0.234 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=1.90D-03 DE=-2.56D-04 OVMax= 6.52D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  1.01D+00  1.09D+00  9.87D-01  1.18D+00
 E= -2823.64063217843     Delta-E=       -0.000127601325 Rises=F Damp=F
 DIIS: error= 2.28D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64063217843     IErMin= 5 ErrMin= 2.28D-04
 ErrMax= 2.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 2.20D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03
 Coeff-Com:  0.123D-01-0.109D+00 0.103D-01 0.383D+00 0.704D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.123D-01-0.109D+00 0.102D-01 0.382D+00 0.704D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.30D-03 DE=-1.28D-04 OVMax= 4.30D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.01D+00  1.08D+00  1.04D+00  1.28D+00  1.28D+00
 E= -2823.64068882222     Delta-E=       -0.000056643785 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64068882222     IErMin= 6 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 7.77D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com:  0.611D-02-0.237D-01-0.145D+00-0.313D+00 0.401D+00 0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.610D-02-0.237D-01-0.145D+00-0.312D+00 0.401D+00 0.107D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=2.01D-03 DE=-5.66D-05 OVMax= 6.26D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.39D-06    CP:  1.01D+00  1.08D+00  1.08D+00  1.47D+00  1.84D+00
                    CP:  2.03D+00
 E= -2823.64074622063     Delta-E=       -0.000057398418 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64074622063     IErMin= 7 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.72D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com: -0.227D-02 0.327D-01-0.550D-01-0.259D+00-0.125D+00 0.401D+00
 Coeff-Com:  0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.227D-02 0.326D-01-0.549D-01-0.259D+00-0.125D+00 0.400D+00
 Coeff:      0.101D+01
 Gap=     0.234 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.44D-03 DE=-5.74D-05 OVMax= 4.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.02D-06    CP:  1.01D+00  1.08D+00  1.08D+00  1.57D+00  2.28D+00
                    CP:  2.71D+00  1.46D+00
 E= -2823.64077103123     Delta-E=       -0.000024810602 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64077103123     IErMin= 8 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 1.09D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com: -0.148D-02 0.125D-01 0.801D-02-0.169D-01-0.949D-01-0.550D-01
 Coeff-Com:  0.238D+00 0.909D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.148D-02 0.125D-01 0.800D-02-0.169D-01-0.948D-01-0.549D-01
 Coeff:      0.238D+00 0.910D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.25D-06 MaxDP=7.39D-04 DE=-2.48D-05 OVMax= 3.16D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  1.01D+00  1.08D+00  1.09D+00  1.60D+00  2.40D+00
                    CP:  3.00D+00  1.76D+00  1.68D+00
 E= -2823.64078192425     Delta-E=       -0.000010893020 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64078192425     IErMin= 9 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 4.85D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.130D-02-0.171D-01 0.207D-01 0.113D+00 0.838D-01-0.164D+00
 Coeff-Com: -0.512D+00-0.251D+00 0.172D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.130D-02-0.171D-01 0.207D-01 0.113D+00 0.837D-01-0.164D+00
 Coeff:     -0.511D+00-0.250D+00 0.172D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.31D-03 DE=-1.09D-05 OVMax= 5.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.54D-06    CP:  1.01D+00  1.08D+00  1.09D+00  1.64D+00  2.56D+00
                    CP:  3.00D+00  2.29D+00  3.00D+00  3.00D+00
 E= -2823.64079985593     Delta-E=       -0.000017931678 Rises=F Damp=F
 DIIS: error= 9.51D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64079985593     IErMin=10 ErrMin= 9.51D-05
 ErrMax= 9.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 3.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-02-0.176D-01-0.655D-02 0.369D-01 0.123D+00 0.438D-01
 Coeff-Com: -0.371D+00-0.110D+01 0.433D+00 0.186D+01
 Coeff:      0.196D-02-0.176D-01-0.655D-02 0.369D-01 0.123D+00 0.438D-01
 Coeff:     -0.371D+00-0.110D+01 0.433D+00 0.186D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=2.37D-03 DE=-1.79D-05 OVMax= 1.09D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.86D-05    CP:  1.01D+00  1.09D+00  1.10D+00  1.73D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2823.64082680450     Delta-E=       -0.000026948565 Rises=F Damp=F
 DIIS: error= 5.86D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64082680450     IErMin=11 ErrMin= 5.86D-05
 ErrMax= 5.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 3.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02 0.169D-01-0.315D-01-0.142D+00-0.643D-01 0.255D+00
 Coeff-Com:  0.528D+00-0.140D+00-0.208D+01 0.830D+00 0.182D+01
 Coeff:     -0.100D-02 0.169D-01-0.315D-01-0.142D+00-0.643D-01 0.255D+00
 Coeff:      0.528D+00-0.140D+00-0.208D+01 0.830D+00 0.182D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=3.68D-03 DE=-2.69D-05 OVMax= 1.72D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  1.01D+00  1.09D+00  1.10D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00
 E= -2823.64085514406     Delta-E=       -0.000028339559 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64085514406     IErMin=12 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.800D-03 0.888D-02-0.318D-02-0.394D-01-0.400D-01 0.254D-01
 Coeff-Com:  0.195D+00 0.282D+00-0.434D+00-0.403D+00 0.261D+00 0.115D+01
 Coeff:     -0.800D-03 0.888D-02-0.318D-02-0.394D-01-0.400D-01 0.254D-01
 Coeff:      0.195D+00 0.282D+00-0.434D+00-0.403D+00 0.261D+00 0.115D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=1.43D-03 DE=-2.83D-05 OVMax= 6.68D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  1.01D+00  1.09D+00  1.11D+00  1.92D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00
 E= -2823.64086231772     Delta-E=       -0.000007173659 Rises=F Damp=F
 DIIS: error= 3.86D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64086231772     IErMin=13 ErrMin= 3.86D-05
 ErrMax= 3.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 8.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-03-0.670D-02 0.781D-02 0.421D-01 0.303D-01-0.684D-01
 Coeff-Com: -0.179D+00-0.598D-01 0.647D+00-0.463D-01-0.611D+00-0.510D+00
 Coeff-Com:  0.175D+01
 Coeff:      0.491D-03-0.670D-02 0.781D-02 0.421D-01 0.303D-01-0.684D-01
 Coeff:     -0.179D+00-0.598D-01 0.647D+00-0.463D-01-0.611D+00-0.510D+00
 Coeff:      0.175D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=9.81D-06 MaxDP=1.05D-03 DE=-7.17D-06 OVMax= 4.91D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  1.01D+00  1.09D+00  1.11D+00  1.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  3.00D+00
 E= -2823.64086695245     Delta-E=       -0.000004634735 Rises=F Damp=F
 DIIS: error= 4.10D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64086695245     IErMin=13 ErrMin= 3.86D-05
 ErrMax= 4.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 6.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-03-0.770D-02 0.531D-02 0.402D-01 0.330D-01-0.448D-01
 Coeff-Com: -0.178D+00-0.170D+00 0.503D+00 0.215D+00-0.411D+00-0.956D+00
 Coeff-Com:  0.732D+00 0.124D+01
 Coeff:      0.637D-03-0.770D-02 0.531D-02 0.402D-01 0.330D-01-0.448D-01
 Coeff:     -0.178D+00-0.170D+00 0.503D+00 0.215D+00-0.411D+00-0.956D+00
 Coeff:      0.732D+00 0.124D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=9.11D-06 MaxDP=9.72D-04 DE=-4.63D-06 OVMax= 4.58D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.25D-06    CP:  1.01D+00  1.09D+00  1.11D+00  1.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  3.00D+00  2.04D+00
 E= -2823.64087072643     Delta-E=       -0.000003773976 Rises=F Damp=F
 DIIS: error= 3.85D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64087072643     IErMin=15 ErrMin= 3.85D-05
 ErrMax= 3.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 5.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.744D-03 0.941D-02-0.719D-02-0.486D-01-0.472D-01 0.675D-01
 Coeff-Com:  0.233D+00 0.189D+00-0.747D+00-0.131D+00 0.693D+00 0.881D+00
 Coeff-Com: -0.244D+01-0.112D+00 0.246D+01
 Coeff:     -0.744D-03 0.941D-02-0.719D-02-0.486D-01-0.472D-01 0.675D-01
 Coeff:      0.233D+00 0.189D+00-0.747D+00-0.131D+00 0.693D+00 0.881D+00
 Coeff:     -0.244D+01-0.112D+00 0.246D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.83D-03 DE=-3.77D-06 OVMax= 8.60D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  1.01D+00  1.09D+00  1.12D+00  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.50D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2823.64087599147     Delta-E=       -0.000005265045 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64087599147     IErMin=16 ErrMin= 2.61D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-03 0.295D-02-0.184D-02-0.148D-01-0.159D-01 0.255D-01
 Coeff-Com:  0.581D-01 0.607D-01-0.177D+00-0.102D+00 0.217D+00 0.591D+00
 Coeff-Com: -0.107D+01-0.873D+00 0.842D+00 0.146D+01
 Coeff:     -0.240D-03 0.295D-02-0.184D-02-0.148D-01-0.159D-01 0.255D-01
 Coeff:      0.581D-01 0.607D-01-0.177D+00-0.102D+00 0.217D+00 0.591D+00
 Coeff:     -0.107D+01-0.873D+00 0.842D+00 0.146D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=1.85D-03 DE=-5.27D-06 OVMax= 8.72D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.01D+00  1.09D+00  1.12D+00  2.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00
 E= -2823.64087848043     Delta-E=       -0.000002488955 Rises=F Damp=F
 DIIS: error= 9.31D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64087848043     IErMin=17 ErrMin= 9.31D-06
 ErrMax= 9.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.691D-04-0.733D-03-0.105D-04 0.182D-02 0.227D-02 0.730D-02
 Coeff-Com: -0.222D-01-0.433D-01 0.502D-01 0.458D-01-0.182D-01-0.224D-01
 Coeff-Com: -0.483D-01-0.210D+00-0.901D-02 0.461D+00 0.807D+00
 Coeff:      0.691D-04-0.733D-03-0.105D-04 0.182D-02 0.227D-02 0.730D-02
 Coeff:     -0.222D-01-0.433D-01 0.502D-01 0.458D-01-0.182D-01-0.224D-01
 Coeff:     -0.483D-01-0.210D+00-0.901D-02 0.461D+00 0.807D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=3.02D-04 DE=-2.49D-06 OVMax= 1.44D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  1.01D+00  1.09D+00  1.12D+00  2.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.18D+00
 E= -2823.64087861377     Delta-E=       -0.000000133346 Rises=F Damp=F
 DIIS: error= 6.33D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64087861377     IErMin=18 ErrMin= 6.33D-06
 ErrMax= 6.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04-0.150D-03-0.437D-03-0.868D-03 0.343D-03 0.399D-02
 Coeff-Com:  0.191D-02-0.181D-01-0.230D-01 0.453D-01 0.624D-02-0.129D+00
 Coeff-Com:  0.158D+00 0.231D+00-0.146D+00-0.395D+00 0.620D-01 0.120D+01
 Coeff:      0.269D-04-0.150D-03-0.437D-03-0.868D-03 0.343D-03 0.399D-02
 Coeff:      0.191D-02-0.181D-01-0.230D-01 0.453D-01 0.624D-02-0.129D+00
 Coeff:      0.158D+00 0.231D+00-0.146D+00-0.395D+00 0.620D-01 0.120D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.43D-04 DE=-1.33D-07 OVMax= 6.82D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.38D-07    CP:  1.01D+00  1.09D+00  1.12D+00  2.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.27D+00  1.50D+00
 E= -2823.64087865915     Delta-E=       -0.000000045377 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64087865915     IErMin=19 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-04 0.483D-03-0.420D-03-0.228D-02-0.250D-02 0.216D-02
 Coeff-Com:  0.127D-01 0.138D-01-0.394D-01-0.886D-02 0.248D-01 0.832D-03
 Coeff-Com:  0.212D-01 0.879D-01-0.298D-01-0.184D+00-0.167D+00 0.318D+00
 Coeff-Com:  0.952D+00
 Coeff:     -0.387D-04 0.483D-03-0.420D-03-0.228D-02-0.250D-02 0.216D-02
 Coeff:      0.127D-01 0.138D-01-0.394D-01-0.886D-02 0.248D-01 0.832D-03
 Coeff:      0.212D-01 0.879D-01-0.298D-01-0.184D+00-0.167D+00 0.318D+00
 Coeff:      0.952D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=4.61D-05 DE=-4.54D-08 OVMax= 2.20D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.01D+00  1.09D+00  1.12D+00  2.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.29D+00  1.66D+00  1.60D+00
 E= -2823.64087867750     Delta-E=       -0.000000018349 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087867750     IErMin=20 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 7.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-05-0.304D-03 0.722D-03 0.338D-02 0.160D-02-0.673D-02
 Coeff-Com: -0.135D-01 0.975D-02 0.579D-01-0.373D-01-0.368D-01 0.661D-01
 Coeff-Com: -0.529D-01-0.169D+00 0.670D-01 0.319D+00-0.302D-01-0.104D+01
 Coeff-Com: -0.638D-01 0.193D+01
 Coeff:      0.986D-05-0.304D-03 0.722D-03 0.338D-02 0.160D-02-0.673D-02
 Coeff:     -0.135D-01 0.975D-02 0.579D-01-0.373D-01-0.368D-01 0.661D-01
 Coeff:     -0.529D-01-0.169D+00 0.670D-01 0.319D+00-0.302D-01-0.104D+01
 Coeff:     -0.638D-01 0.193D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=6.54D-07 MaxDP=4.30D-05 DE=-1.83D-08 OVMax= 1.93D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64087870500     Delta-E=       -0.000000027499 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087870500     IErMin=20 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03 0.347D-03 0.603D-03 0.248D-02-0.292D-02-0.450D-02
 Coeff-Com: -0.867D-02 0.199D-01 0.105D-01-0.144D-01-0.604D-03-0.293D-01
 Coeff-Com: -0.850D-01 0.481D-01 0.155D+00 0.146D+00-0.272D+00-0.876D+00
 Coeff-Com:  0.291D-01 0.188D+01
 Coeff:     -0.153D-03 0.347D-03 0.603D-03 0.248D-02-0.292D-02-0.450D-02
 Coeff:     -0.867D-02 0.199D-01 0.105D-01-0.144D-01-0.604D-03-0.293D-01
 Coeff:     -0.850D-01 0.481D-01 0.155D+00 0.146D+00-0.272D+00-0.876D+00
 Coeff:      0.291D-01 0.188D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.84D-07 MaxDP=5.49D-05 DE=-2.75D-08 OVMax= 2.61D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.81D-07    CP:  1.00D+00
 E= -2823.64087872666     Delta-E=       -0.000000021665 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087872666     IErMin=20 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 2.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.569D-03 0.304D-03 0.116D-02 0.219D-02-0.681D-02
 Coeff-Com: -0.150D-01 0.207D-01 0.709D-02-0.454D-01 0.410D-01 0.747D-01
 Coeff-Com: -0.294D-01-0.140D+00 0.256D-01 0.420D+00-0.727D-01-0.811D+00
 Coeff-Com:  0.200D+00 0.133D+01
 Coeff:     -0.129D-03-0.569D-03 0.304D-03 0.116D-02 0.219D-02-0.681D-02
 Coeff:     -0.150D-01 0.207D-01 0.709D-02-0.454D-01 0.410D-01 0.747D-01
 Coeff:     -0.294D-01-0.140D+00 0.256D-01 0.420D+00-0.727D-01-0.811D+00
 Coeff:      0.200D+00 0.133D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=2.86D-05 DE=-2.17D-08 OVMax= 1.57D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.85D-08    CP:  1.00D+00  1.55D+00
 E= -2823.64087873256     Delta-E=       -0.000000005901 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873256     IErMin=20 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 8.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03-0.492D-03 0.669D-04 0.261D-03 0.189D-02-0.495D-02
 Coeff-Com: -0.485D-04 0.271D-02-0.133D-01 0.277D-01 0.397D-01-0.285D-01
 Coeff-Com: -0.741D-01-0.231D-01 0.185D+00 0.204D+00-0.248D+00-0.453D+00
 Coeff-Com:  0.446D+00 0.937D+00
 Coeff:      0.223D-03-0.492D-03 0.669D-04 0.261D-03 0.189D-02-0.495D-02
 Coeff:     -0.485D-04 0.271D-02-0.133D-01 0.277D-01 0.397D-01-0.285D-01
 Coeff:     -0.741D-01-0.231D-01 0.185D+00 0.204D+00-0.248D+00-0.453D+00
 Coeff:      0.446D+00 0.937D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.04D-05 DE=-5.90D-09 OVMax= 6.07D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00  1.76D+00  1.40D+00
 E= -2823.64087873379     Delta-E=       -0.000000001222 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873379     IErMin=20 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05-0.265D-03 0.268D-04 0.182D-02 0.198D-02-0.495D-02
 Coeff-Com: -0.397D-03 0.994D-02-0.665D-02-0.170D-01 0.263D-02 0.313D-01
 Coeff-Com: -0.378D-02-0.811D-01 0.222D-01 0.161D+00-0.464D-01-0.309D+00
 Coeff-Com: -0.206D-01 0.126D+01
 Coeff:      0.317D-05-0.265D-03 0.268D-04 0.182D-02 0.198D-02-0.495D-02
 Coeff:     -0.397D-03 0.994D-02-0.665D-02-0.170D-01 0.263D-02 0.313D-01
 Coeff:     -0.378D-02-0.811D-01 0.222D-01 0.161D+00-0.464D-01-0.309D+00
 Coeff:     -0.206D-01 0.126D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=7.90D-08 MaxDP=5.28D-06 DE=-1.22D-09 OVMax= 3.43D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.84D+00  1.78D+00  1.57D+00
 E= -2823.64087873429     Delta-E=       -0.000000000506 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873429     IErMin=20 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-04 0.376D-05 0.192D-03 0.142D-02-0.619D-03-0.681D-03
 Coeff-Com:  0.421D-02-0.105D-01-0.139D-01 0.117D-01 0.279D-01 0.154D-02
 Coeff-Com: -0.746D-01-0.543D-01 0.108D+00 0.145D+00-0.201D+00-0.359D+00
 Coeff-Com:  0.112D+00 0.130D+01
 Coeff:     -0.361D-04 0.376D-05 0.192D-03 0.142D-02-0.619D-03-0.681D-03
 Coeff:      0.421D-02-0.105D-01-0.139D-01 0.117D-01 0.279D-01 0.154D-02
 Coeff:     -0.746D-01-0.543D-01 0.108D+00 0.145D+00-0.201D+00-0.359D+00
 Coeff:      0.112D+00 0.130D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=6.65D-08 MaxDP=4.81D-06 DE=-5.06D-10 OVMax= 3.10D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.00D+00  1.89D+00  2.22D+00  1.82D+00  2.36D+00
 E= -2823.64087873474     Delta-E=       -0.000000000443 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873474     IErMin=20 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-04-0.108D-02 0.416D-03 0.295D-02-0.997D-03-0.247D-02
 Coeff-Com: -0.608D-02-0.184D-02 0.118D-01 0.888D-03 0.885D-02 0.308D-02
 Coeff-Com: -0.115D+00-0.811D-01 0.275D+00 0.142D+00-0.302D+00-0.117D+01
 Coeff-Com:  0.589D+00 0.164D+01
 Coeff:     -0.781D-04-0.108D-02 0.416D-03 0.295D-02-0.997D-03-0.247D-02
 Coeff:     -0.608D-02-0.184D-02 0.118D-01 0.888D-03 0.885D-02 0.308D-02
 Coeff:     -0.115D+00-0.811D-01 0.275D+00 0.142D+00-0.302D+00-0.117D+01
 Coeff:      0.589D+00 0.164D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=8.40D-06 DE=-4.43D-10 OVMax= 5.31D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.00D-08    CP:  1.00D+00  1.97D+00  2.78D+00  2.46D+00  3.00D+00
                    CP:  2.60D+00
 E= -2823.64087873532     Delta-E=       -0.000000000579 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873532     IErMin=20 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 7.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-04-0.198D-02 0.116D-02 0.116D-02-0.572D-02 0.956D-02
 Coeff-Com:  0.160D-01-0.960D-02-0.322D-01-0.326D-02 0.912D-01 0.672D-01
 Coeff-Com: -0.136D+00-0.149D+00 0.236D+00 0.279D+00-0.478D+00-0.827D+00
 Coeff-Com:  0.382D+00 0.156D+01
 Coeff:     -0.703D-04-0.198D-02 0.116D-02 0.116D-02-0.572D-02 0.956D-02
 Coeff:      0.160D-01-0.960D-02-0.322D-01-0.326D-02 0.912D-01 0.672D-01
 Coeff:     -0.136D+00-0.149D+00 0.236D+00 0.279D+00-0.478D+00-0.827D+00
 Coeff:      0.382D+00 0.156D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=8.87D-06 DE=-5.79D-10 OVMax= 5.51D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.22D-08    CP:  1.00D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00
 E= -2823.64087873557     Delta-E=       -0.000000000250 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873557     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 3.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.883D-03-0.313D-03-0.877D-03 0.725D-02 0.399D-02
 Coeff-Com: -0.861D-02-0.719D-02-0.305D-02 0.126D-01 0.445D-01 0.405D-02
 Coeff-Com: -0.105D+00-0.517D-02 0.159D+00 0.379D+00-0.505D+00-0.526D+00
 Coeff-Com:  0.334D+00 0.122D+01
 Coeff:      0.341D-03-0.883D-03-0.313D-03-0.877D-03 0.725D-02 0.399D-02
 Coeff:     -0.861D-02-0.719D-02-0.305D-02 0.126D-01 0.445D-01 0.405D-02
 Coeff:     -0.105D+00-0.517D-02 0.159D+00 0.379D+00-0.505D+00-0.526D+00
 Coeff:      0.334D+00 0.122D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=6.42D-08 MaxDP=5.01D-06 DE=-2.50D-10 OVMax= 3.01D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00
 E= -2823.64087873573     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 7.09D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64087873573     IErMin=20 ErrMin= 7.09D-08
 ErrMax= 7.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-03 0.116D-03 0.853D-03-0.220D-03-0.191D-02-0.550D-03
 Coeff-Com:  0.405D-02 0.561D-03-0.104D-01 0.525D-03 0.221D-01-0.481D-02
 Coeff-Com: -0.431D-01-0.978D-02 0.206D+00 0.556D-01-0.231D+00-0.304D+00
 Coeff-Com:  0.310D+00 0.101D+01
 Coeff:     -0.177D-03 0.116D-03 0.853D-03-0.220D-03-0.191D-02-0.550D-03
 Coeff:      0.405D-02 0.561D-03-0.104D-01 0.525D-03 0.221D-01-0.481D-02
 Coeff:     -0.431D-01-0.978D-02 0.206D+00 0.556D-01-0.231D+00-0.304D+00
 Coeff:      0.310D+00 0.101D+01
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=1.70D-06 DE=-1.63D-10 OVMax= 9.73D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  2.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.47D+00
 E= -2823.64087873571     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.64087873573     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 4.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.910D-03-0.296D-02-0.197D-02 0.322D-02 0.372D-02
 Coeff-Com: -0.722D-03-0.102D-01-0.896D-02 0.124D-01 0.244D-01-0.183D-01
 Coeff-Com: -0.525D-01-0.472D-01 0.214D+00 0.105D+00-0.301D+00-0.306D+00
 Coeff-Com:  0.417D+00 0.968D+00
 Coeff:      0.216D-03 0.910D-03-0.296D-02-0.197D-02 0.322D-02 0.372D-02
 Coeff:     -0.722D-03-0.102D-01-0.896D-02 0.124D-01 0.244D-01-0.183D-01
 Coeff:     -0.525D-01-0.472D-01 0.214D+00 0.105D+00-0.301D+00-0.306D+00
 Coeff:      0.417D+00 0.968D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=8.06D-07 DE= 1.82D-11 OVMax= 4.38D-06

 Error on total polarization charges =  0.00905
 SCF Done:  E(UBHandHLYP) =  -2823.64087874     A.U. after   30 cycles
            NFock= 30  Conv=0.99D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7638 S= 0.9191
 <L.S>= 0.000000000000E+00
 KE= 2.819691816974D+03 PE=-1.003488591137D+04 EE= 2.712733478316D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7638,   after     0.7984
 Leave Link  502 at Thu Apr  1 05:29:12 2021, MaxMem=  4294967296 cpu:      6987.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40946978D+02


 **** Warning!!: The largest beta MO coefficient is  0.44409684D+02

 Leave Link  801 at Thu Apr  1 05:29:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 05:29:13 2021, MaxMem=  4294967296 cpu:        17.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 05:29:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 05:35:54 2021, MaxMem=  4294967296 cpu:      6384.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.60D+01 1.81D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.48D+00 4.57D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.09D-01 8.42D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.89D-03 6.62D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.09D-05 4.78D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.00D-07 3.75D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.46D-09 5.13D-06.
     47 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.63D-11 3.95D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 2.87D-13 3.53D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.35D-15 3.32D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.08D-15 4.62D-09.
      3 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 2.39D-15 2.44D-09.
      3 vectors produced by pass 12 Test12= 6.09D-14 1.04D-09 XBig12= 3.78D-15 3.84D-09.
      3 vectors produced by pass 13 Test12= 6.09D-14 1.04D-09 XBig12= 3.21D-15 4.02D-09.
      3 vectors produced by pass 14 Test12= 6.09D-14 1.04D-09 XBig12= 2.70D-15 3.34D-09.
      3 vectors produced by pass 15 Test12= 6.09D-14 1.04D-09 XBig12= 2.27D-15 3.79D-09.
      3 vectors produced by pass 16 Test12= 6.09D-14 1.04D-09 XBig12= 1.98D-15 2.94D-09.
      3 vectors produced by pass 17 Test12= 6.09D-14 1.04D-09 XBig12= 1.76D-15 2.53D-09.
      2 vectors produced by pass 18 Test12= 6.09D-14 1.04D-09 XBig12= 2.42D-15 2.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   732 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      146.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 06:10:30 2021, MaxMem=  4294967296 cpu:     33142.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Thu Apr  1 06:10:47 2021, MaxMem=  4294967296 cpu:       255.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 06:10:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 06:15:52 2021, MaxMem=  4294967296 cpu:      4856.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.99618280D+00-3.12585602D+00 2.15576940D+00
 Polarizability= 1.52347583D+02 4.32743357D+00 1.45532556D+02
                -8.17378948D+00-6.12267130D+00 1.42005446D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000200938    0.000427013    0.000227893
      2        6           0.000365849   -0.000217291    0.000182816
      3        7           0.000385733   -0.000057746    0.000318167
      4        1           0.000076149   -0.000027698    0.000002291
      5        1           0.000023978    0.000126475    0.000008192
      6        1           0.000060404   -0.000149801   -0.000021219
      7        1          -0.000274566    0.000069315   -0.000161451
      8        8          -0.002382811   -0.000098236   -0.000222370
      9        8          -0.000101339    0.000072044   -0.000095401
     10        1          -0.000017677    0.000223203   -0.000155760
     11        1          -0.000112876   -0.000088884   -0.000060501
     12        6           0.000340465    0.000512095   -0.000011998
     13        6          -0.000042723   -0.000289562    0.000359581
     14        7          -0.000013720    0.000183395   -0.000289902
     15        1          -0.000044611   -0.000016078   -0.000018207
     16        1          -0.000043924    0.000028109   -0.000294443
     17        1           0.000004824    0.000128321   -0.000054476
     18        1           0.000060163   -0.000058100   -0.000004384
     19        1          -0.000013982    0.000025535   -0.000066292
     20        8          -0.000551268   -0.000473072    0.000623850
     21        1           0.000641251    0.000246319   -0.000687494
     22        8          -0.000722257   -0.000200950   -0.000227445
     23        1          -0.000063677    0.000092668    0.000339029
     24        8          -0.000513517   -0.000033213    0.000147298
     25        1          -0.000004167   -0.000059845    0.000017025
     26        1           0.000004098   -0.000041074   -0.000005989
     27        8           0.000478317   -0.000439029    0.000696762
     28        1          -0.000007963    0.000068708    0.000124242
     29        1           0.000208831    0.000236013   -0.000103479
     30       29           0.002422035   -0.000191985   -0.000714622
     31       17           0.000039921    0.000003352    0.000148287
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002422035 RMS     0.000439489
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 06:15:52 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006234296 RMS     0.001093127
 Search for a local minimum.
 Step number  14 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10931D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.04D-04 DEPred=-2.41D-04 R=-1.67D+00
 Trust test=-1.67D+00 RLast= 8.23D-01 DXMaxT set to 1.78D-01
 ITU= -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.61251.
 Iteration  1 RMS(Cart)=  0.06231437 RMS(Int)=  0.00760623
 Iteration  2 RMS(Cart)=  0.01643073 RMS(Int)=  0.00008963
 Iteration  3 RMS(Cart)=  0.00028363 RMS(Int)=  0.00006023
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00006023
 ITry= 1 IFail=0 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89339   0.00079   0.00094   0.00000   0.00094   2.89433
    R2        2.79497   0.00230   0.00047   0.00000   0.00047   2.79544
    R3        2.04512  -0.00001   0.00009   0.00000   0.00009   2.04522
    R4        2.04118   0.00009   0.00018   0.00000   0.00018   2.04136
    R5        2.55294  -0.00047  -0.00212   0.00000  -0.00212   2.55082
    R6        2.65921  -0.00008   0.00050   0.00000   0.00050   2.65972
    R7        2.05944  -0.00001   0.00226   0.00000   0.00226   2.06170
    R8        1.91052   0.00017   0.00026   0.00000   0.00026   1.91078
    R9        1.90947  -0.00018   0.00028   0.00000   0.00028   1.90975
   R10        3.83965   0.00092   0.00296   0.00000   0.00296   3.84261
   R11        1.80371   0.00015   0.00038   0.00000   0.00038   1.80409
   R12        2.90865   0.00010  -0.00135   0.00000  -0.00135   2.90730
   R13        2.61795   0.00000  -0.00128   0.00000  -0.00128   2.61667
   R14        2.55043   0.00032   0.00323   0.00000   0.00323   2.55366
   R15        2.06705   0.00023   0.00002   0.00000   0.00002   2.06706
   R16        2.80523   0.00000   0.00105   0.00000   0.00105   2.80628
   R17        2.03914  -0.00004   0.00001   0.00000   0.00001   2.03916
   R18        2.04268   0.00025  -0.00002   0.00000  -0.00002   2.04266
   R19        1.91759  -0.00008  -0.00025   0.00000  -0.00025   1.91733
   R20        1.91626   0.00001   0.00039   0.00000   0.00039   1.91665
   R21        1.92255   0.00001  -0.00028   0.00000  -0.00028   1.92227
   R22        1.81711  -0.00063  -0.00093   0.00000  -0.00093   1.81618
   R23        3.68722  -0.00053   0.08102   0.00000   0.08102   3.76824
   R24        1.80763  -0.00007  -0.00021   0.00000  -0.00021   1.80742
   R25        1.80565   0.00002  -0.00021   0.00000  -0.00021   1.80543
   R26        3.79277   0.00012   0.00249   0.00000   0.00249   3.79526
   R27        1.81054  -0.00008  -0.00034   0.00000  -0.00034   1.81020
   R28        1.83969  -0.00031  -0.00038   0.00000  -0.00038   1.83931
   R29        3.86695  -0.00025  -0.01028   0.00000  -0.01028   3.85667
   R30        4.25609  -0.00007   0.00177   0.00000   0.00177   4.25785
    A1        1.92995   0.00623   0.00962   0.00000   0.00962   1.93958
    A2        1.88607  -0.00161   0.00008   0.00000   0.00007   1.88615
    A3        1.90728  -0.00207  -0.00172   0.00000  -0.00171   1.90557
    A4        1.92375  -0.00243  -0.00604   0.00000  -0.00604   1.91771
    A5        1.90845  -0.00117  -0.00021   0.00000  -0.00020   1.90825
    A6        1.90806   0.00100  -0.00186   0.00000  -0.00185   1.90621
    A7        1.88690   0.00085   0.01890   0.00000   0.01894   1.90584
    A8        1.88376   0.00048   0.00125   0.00000   0.00130   1.88506
    A9        1.89520  -0.00051  -0.00503   0.00000  -0.00505   1.89015
   A10        1.96321   0.00030   0.00566   0.00000   0.00576   1.96897
   A11        1.89633  -0.00107  -0.01696   0.00000  -0.01699   1.87934
   A12        1.93671  -0.00004  -0.00369   0.00000  -0.00369   1.93302
   A13        1.88988  -0.00066  -0.00295   0.00000  -0.00291   1.88697
   A14        1.88063  -0.00268  -0.00556   0.00000  -0.00560   1.87503
   A15        2.07970   0.00544   0.02244   0.00000   0.02245   2.10215
   A16        1.81977   0.00072  -0.00101   0.00000  -0.00098   1.81879
   A17        1.87635  -0.00191  -0.00237   0.00000  -0.00232   1.87404
   A18        1.90052  -0.00139  -0.01338   0.00000  -0.01340   1.88712
   A19        1.93709  -0.00008  -0.00268   0.00000  -0.00268   1.93441
   A20        1.93345   0.00027   0.00707   0.00000   0.00707   1.94053
   A21        1.86602   0.00020  -0.00051   0.00000  -0.00051   1.86551
   A22        1.90680   0.00028   0.00193   0.00000   0.00193   1.90873
   A23        2.02102  -0.00081  -0.00128   0.00000  -0.00127   2.01975
   A24        1.87739   0.00010  -0.00417   0.00000  -0.00416   1.87323
   A25        1.85572  -0.00001  -0.00327   0.00000  -0.00327   1.85246
   A26        1.89256   0.00073   0.00456   0.00000   0.00457   1.89713
   A27        1.94293  -0.00024  -0.00166   0.00000  -0.00166   1.94127
   A28        1.91613  -0.00013   0.00004   0.00000   0.00005   1.91618
   A29        1.90325  -0.00012  -0.00112   0.00000  -0.00112   1.90213
   A30        1.88256  -0.00038   0.00005   0.00000   0.00005   1.88261
   A31        1.92505   0.00014  -0.00174   0.00000  -0.00174   1.92332
   A32        1.96194  -0.00005   0.00090   0.00000   0.00090   1.96284
   A33        1.93979   0.00009  -0.00151   0.00000  -0.00151   1.93828
   A34        1.91645   0.00000   0.00369   0.00000   0.00369   1.92015
   A35        1.87341  -0.00006  -0.00096   0.00000  -0.00096   1.87245
   A36        1.88182   0.00006  -0.00036   0.00000  -0.00036   1.88147
   A37        1.88783  -0.00005  -0.00196   0.00000  -0.00196   1.88587
   A38        1.93025  -0.00373   0.00183   0.00000   0.00183   1.93208
   A39        2.91643  -0.00388  -0.07846   0.00000  -0.07846   2.83797
   A40        1.88739   0.00002  -0.00022   0.00000  -0.00017   1.88721
   A41        1.98342   0.00003   0.00528   0.00000   0.00532   1.98874
   A42        2.21942  -0.00009   0.00589   0.00000   0.00593   2.22534
   A43        1.86823   0.00060  -0.00573   0.00000  -0.00575   1.86248
   A44        2.02938   0.00090   0.01390   0.00000   0.01392   2.04330
   A45        1.76168  -0.00243  -0.01318   0.00000  -0.01319   1.74849
   A46        1.88560  -0.00019   0.00110   0.00000   0.00110   1.88670
   A47        1.93286   0.00003   0.00978   0.00000   0.00979   1.94265
   A48        1.98143   0.00102  -0.00592   0.00000  -0.00594   1.97549
   A49        1.61600  -0.00145  -0.00586   0.00000  -0.00634   1.60966
   A50        1.54623   0.00125  -0.00521   0.00000  -0.00545   1.54078
   A51        1.56264   0.00043   0.00285   0.00000   0.00260   1.56524
   A52        1.55572  -0.00017   0.00770   0.00000   0.00770   1.56341
   A53        3.10195   0.00108   0.00248   0.00000   0.00225   3.10419
   A54        3.11835   0.00025   0.01055   0.00000   0.01030   3.12866
   A55        3.07440   0.00013   0.02685   0.00000   0.02688   3.10128
   A56        3.17917  -0.00078   0.05939   0.00000   0.05950   3.23867
    D1       -1.21776  -0.00170  -0.07720   0.00000  -0.07717  -1.29493
    D2        0.91015  -0.00056  -0.05801   0.00000  -0.05804   0.85211
    D3        3.01101  -0.00062  -0.06456   0.00000  -0.06458   2.94643
    D4        2.95849  -0.00147  -0.07565   0.00000  -0.07562   2.88287
    D5       -1.19679  -0.00032  -0.05646   0.00000  -0.05648  -1.25327
    D6        0.90407  -0.00039  -0.06302   0.00000  -0.06302   0.84104
    D7        0.88381  -0.00057  -0.07250   0.00000  -0.07247   0.81134
    D8        3.01172   0.00058  -0.05331   0.00000  -0.05334   2.95839
    D9       -1.17061   0.00051  -0.05987   0.00000  -0.05988  -1.23048
   D10       -1.24812  -0.00068   0.01421   0.00000   0.01421  -1.23392
   D11        3.07636   0.00011   0.01943   0.00000   0.01943   3.09579
   D12        0.90159   0.00024   0.02574   0.00000   0.02572   0.92731
   D13        0.83623  -0.00027   0.01651   0.00000   0.01652   0.85275
   D14       -1.12247   0.00052   0.02173   0.00000   0.02174  -1.10073
   D15        2.98594   0.00065   0.02804   0.00000   0.02803   3.01397
   D16        2.93419  -0.00128   0.01038   0.00000   0.01039   2.94458
   D17        0.97549  -0.00049   0.01561   0.00000   0.01561   0.99110
   D18       -1.19929  -0.00036   0.02191   0.00000   0.02191  -1.17738
   D19        2.63063  -0.00065   0.03054   0.00000   0.03055   2.66118
   D20       -1.57248   0.00090   0.05857   0.00000   0.05857  -1.51391
   D21        0.55603  -0.00030   0.03802   0.00000   0.03802   0.59405
   D22        1.52543  -0.00129  -0.07531   0.00000  -0.07524   1.45019
   D23       -1.57706  -0.00208  -0.01673   0.00000  -0.01674  -1.59381
   D24       -2.60141   0.00020  -0.06427   0.00000  -0.06422  -2.66563
   D25        0.57928  -0.00059  -0.00568   0.00000  -0.00573   0.57355
   D26       -0.63970  -0.00059  -0.07288   0.00000  -0.07286  -0.71256
   D27        2.54099  -0.00139  -0.01430   0.00000  -0.01437   2.52663
   D28       -0.82577  -0.00025  -0.02196   0.00000  -0.02196  -0.84772
   D29       -2.91948  -0.00043  -0.02249   0.00000  -0.02249  -2.94197
   D30        1.22702  -0.00035  -0.01921   0.00000  -0.01921   1.20781
   D31       -3.04242   0.00045  -0.02473   0.00000  -0.02473  -3.06715
   D32        1.14705   0.00027  -0.02526   0.00000  -0.02526   1.12179
   D33       -0.98963   0.00034  -0.02198   0.00000  -0.02198  -1.01161
   D34        1.23937   0.00022  -0.02159   0.00000  -0.02159   1.21778
   D35       -0.85434   0.00004  -0.02212   0.00000  -0.02213  -0.87647
   D36       -2.99102   0.00011  -0.01884   0.00000  -0.01884  -3.00987
   D37       -1.59415   0.00054   0.09035   0.00000   0.09035  -1.50380
   D38        0.53411   0.00042   0.09442   0.00000   0.09443   0.62854
   D39        2.60611  -0.00001   0.08650   0.00000   0.08649   2.69260
   D40       -1.28438  -0.00004  -0.00943   0.00000  -0.00943  -1.29381
   D41        2.89851   0.00000  -0.00776   0.00000  -0.00776   2.89075
   D42        0.81043   0.00000  -0.00675   0.00000  -0.00675   0.80368
   D43        0.83395   0.00004  -0.00936   0.00000  -0.00935   0.82459
   D44       -1.26635   0.00008  -0.00768   0.00000  -0.00768  -1.27404
   D45        2.92875   0.00008  -0.00667   0.00000  -0.00668   2.92208
   D46        2.92470  -0.00008  -0.01205   0.00000  -0.01204   2.91266
   D47        0.82440  -0.00004  -0.01037   0.00000  -0.01037   0.81403
   D48       -1.26368  -0.00004  -0.00937   0.00000  -0.00937  -1.27304
   D49       -0.46047   0.00124  -0.21088   0.00000  -0.21088  -0.67135
   D50        2.06691  -0.00017   0.17223   0.00000   0.17221   2.23911
   D51       -2.10741   0.00062   0.17838   0.00000   0.17836  -1.92905
   D52        0.04434   0.00064   0.16906   0.00000   0.16910   0.21344
   D53        3.09725  -0.00014  -0.03917   0.00000  -0.03917   3.05808
   D54       -0.11303   0.00006  -0.01421   0.00000  -0.01424  -0.12728
   D55        0.66576  -0.00010  -0.05733   0.00000  -0.05729   0.60847
   D56       -2.54451   0.00010  -0.03236   0.00000  -0.03237  -2.57689
   D57       -1.57663  -0.00012   0.00378   0.00000   0.00382  -1.57281
   D58        1.63215  -0.00025  -0.02307   0.00000  -0.02306   1.60909
   D59        2.73255   0.00040   0.01329   0.00000   0.01330   2.74584
   D60       -0.34185   0.00027  -0.01356   0.00000  -0.01359  -0.35544
   D61        0.60784  -0.00011   0.00882   0.00000   0.00882   0.61666
   D62       -2.46656  -0.00023  -0.01803   0.00000  -0.01806  -2.48462
         Item               Value     Threshold  Converged?
 Maximum Force            0.006234     0.000450     NO 
 RMS     Force            0.001093     0.000300     NO 
 Maximum Displacement     0.284022     0.001800     NO 
 RMS     Displacement     0.057904     0.001200     NO 
 Predicted change in Energy=-8.157172D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 06:15:53 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.060370   -0.783288    1.060344
      2          6           0       -3.379084   -1.036851   -0.416129
      3          7           0       -1.601988   -0.665845    1.278535
      4          1           0       -3.452962   -1.611733    1.635569
      5          1           0       -3.543903    0.129620    1.376115
      6          1           0       -1.191192   -1.581800    1.157361
      7          1           0       -1.458096   -0.456885    2.256765
      8          8           0       -3.200900    0.106382   -1.111348
      9          8           0       -2.552752   -2.083601   -0.866061
     10          1           0       -4.431445   -1.313091   -0.496843
     11          1           0       -2.965451   -2.556830   -1.585194
     12          6           0        2.653962   -0.721871    0.861338
     13          6           0        3.683617    0.072826    0.039644
     14          7           0        4.721402   -0.865301   -0.458559
     15          1           0        4.157722    0.834643    0.639028
     16          1           0        3.201032    0.519509   -0.818258
     17          1           0        5.358046   -1.163242    0.273114
     18          1           0        5.280367   -0.436338   -1.188109
     19          1           0        4.281930   -1.696868   -0.845991
     20          8           0        2.233941   -1.851439    0.179427
     21          1           0        1.503142   -1.641316   -0.408327
     22          8           0        1.680131    0.145697    1.215024
     23          1           0        3.115745   -1.057487    1.794404
     24          8           0       -0.973691    2.176365    1.391409
     25          1           0       -0.526168    2.993814    1.176254
     26          1           0       -1.108481    2.151183    2.336913
     27          8           0       -0.167000   -0.854564   -1.161954
     28          1           0        0.058289   -0.504565   -2.024709
     29          1           0       -0.929247   -1.450621   -1.267065
     30         29           0       -0.498468    0.644332    0.182872
     31         17           0        0.662990    2.058197   -1.131939
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531615   0.000000
     3  N    1.479283   2.483465   0.000000
     4  H    1.082282   2.131996   2.109095   0.000000
     5  H    1.080239   2.144751   2.100790   1.762923   0.000000
     6  H    2.034911   2.749493   1.011143   2.311965   2.917544
     7  H    2.026140   3.342292   1.010596   2.387268   2.338830
     8  O    2.351065   1.349838   2.977314   3.249771   2.511108
     9  O    2.378976   1.407462   2.741035   2.700220   3.302738
    10  H    2.141348   1.091002   3.402458   2.365121   2.525296
    11  H    3.186430   1.961668   3.692668   3.391782   4.039922
    12  C    5.718127   6.174851   4.276717   6.219792   6.277226
    13  C    6.874309   7.163858   5.478878   7.504363   7.350267
    14  N    7.929046   8.102414   6.560681   8.471290   8.524738
    15  H    7.409187   7.837046   5.986209   8.056076   7.768872
    16  H    6.665702   6.773618   5.373138   7.405342   7.103621
    17  H    8.463677   8.765186   7.049848   8.926998   9.062715
    18  H    8.645451   8.714509   7.314631   9.253418   9.206698
    19  H    7.640557   7.701399   6.340119   8.123666   8.337714
    20  O    5.472357   5.703007   4.162694   5.875259   6.224157
    21  H    4.870200   4.919509   3.665907   5.361096   5.638538
    22  O    4.833145   5.445617   3.381559   5.441880   5.226542
    23  H    6.225627   6.860735   4.761986   6.593961   6.777544
    24  O    3.636397   4.402030   2.913015   4.533882   3.285634
    25  H    4.549958   5.188553   3.815882   5.476144   4.165366
    26  H    3.748415   4.785231   3.049486   4.488654   3.307738
    27  O    3.649010   3.302570   2.837391   4.381436   4.337497
    28  H    4.395597   3.832283   3.700534   5.191564   4.994355
    29  H    3.225501   2.626214   2.747459   3.849724   4.039801
    30  Cu   3.061274   3.388676   2.033420   3.991139   3.311107
    31  Cl   5.171416   5.141018   4.284964   6.169971   5.263809
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595419   0.000000
     8  O    3.469284   3.833905   0.000000
     9  O    2.489957   3.687345   2.297017   0.000000
    10  H    3.647991   4.142011   1.976553   2.063854   0.000000
    11  H    3.408854   4.630609   2.715266   0.954683   2.209193
    12  C    3.951243   4.350455   6.233531   5.652264   7.238591
    13  C    5.267906   5.624361   6.980149   6.660538   8.250019
    14  N    6.171169   6.762099   8.008319   7.386719   9.163874
    15  H    5.892261   5.985193   7.598914   7.470736   8.926183
    16  H    5.254541   5.667150   6.421940   6.315417   7.855981
    17  H    6.621903   7.133976   8.762662   8.045216   9.820867
    18  H    6.978137   7.567990   8.498961   8.010927   9.775778
    19  H    5.829385   6.641729   7.701615   6.845644   8.728808
    20  O    3.572197   4.459961   5.919177   4.905035   6.721200
    21  H    3.116786   4.156263   5.067218   4.105534   5.944315
    22  O    3.351428   3.361072   5.407220   5.217085   6.512290
    23  H    4.385252   4.636219   7.049680   6.345300   7.891465
    24  O    3.771723   2.813805   3.938158   5.073156   5.262876
    25  H    4.623728   3.734076   4.552426   5.835943   6.049783
    26  H    3.915782   2.632618   4.522160   5.502577   5.574357
    27  O    2.637625   3.675965   3.182849   2.699981   4.340289
    28  H    3.584301   4.542326   3.439447   3.263948   4.811008
    29  H    2.442062   3.699267   2.758426   1.788082   3.588530
    30  Cu   2.526887   2.536651   3.044263   3.572388   4.445427
    31  Cl   4.682784   4.723131   4.328932   5.250350   6.141840
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.397687   0.000000
    13  C    7.332482   1.538477   0.000000
    14  N    7.950993   2.457032   1.485020   0.000000
    15  H    8.196880   2.175649   1.079075   2.100533   0.000000
    16  H    6.933799   2.159016   1.080929   2.087728   1.771509
    17  H    8.641528   2.802300   2.094299   1.014608   2.359283
    18  H    8.523361   3.343615   2.077555   1.014246   2.492820
    19  H    7.335564   2.552620   2.067400   1.017222   2.937559
    20  O    5.535805   1.384683   2.413275   2.750811   3.335746
    21  H    4.710786   1.944689   2.809525   3.310879   3.778110
    22  O    6.060223   1.351338   2.323959   3.615567   2.635313
    23  H    7.116927   1.093843   2.163162   2.773249   2.449646
    24  O    5.935522   4.673394   5.286082   6.716263   5.357023
    25  H    6.662233   4.900889   5.248461   6.715830   5.185505
    26  H    6.402863   4.958603   5.706244   7.134520   5.687617
    27  O    3.302752   3.474068   4.138978   4.938761   4.979977
    28  H    3.680757   3.887675   4.211643   4.932300   5.068957
    29  H    2.339024   4.230906   5.030595   5.738128   5.893460
    30  Cu   4.411292   3.502091   4.223383   5.471514   4.682350
    31  Cl   5.888081   3.958017   3.799801   5.046879   4.104456
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.945412   0.000000
    18  H    2.318203   1.633890   0.000000
    19  H    2.466057   1.641700   1.644037   0.000000
    20  O    2.748097   3.200380   3.626759   2.295569   0.000000
    21  H    2.778496   3.943755   4.040726   2.813592   0.961080
    22  O    2.566537   4.015915   4.367552   3.796338   2.316834
    23  H    3.052899   2.711719   3.737218   2.956430   2.004018
    24  O    5.005608   7.245305   7.252129   6.901409   5.289708
    25  H    4.898192   7.260906   7.146468   7.014968   5.664658
    26  H    5.584744   7.553850   7.741991   7.348122   5.643360
    27  O    3.653744   5.716716   5.463461   4.538975   2.925334
    28  H    3.518677   5.813887   5.289108   4.544240   3.377240
    29  H    4.598048   6.479567   6.292401   5.233957   3.501250
    30  Cu   3.834598   6.129782   6.036752   5.421437   3.700668
    31  Cl   2.984563   5.864759   5.248431   5.222931   4.412802
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.420745   0.000000
    23  H    2.791661   1.960694   0.000000
    24  O    4.893714   3.346266   5.229119   0.000000
    25  H    5.302209   3.602920   5.482580   0.956447   0.000000
    26  H    5.360966   3.613443   5.332351   0.955395   1.547981
    27  O    1.994068   3.172135   4.422402   4.044371   4.517325
    28  H    2.447957   3.680908   4.923351   4.463433   4.777700
    29  H    2.586563   3.939270   5.088134   4.497165   5.087758
    30  Cu   3.095180   2.461762   4.307640   2.008364   2.551008
    31  Cl   3.862106   3.193817   4.928182   3.009979   2.759933
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.707756   0.000000
    28  H    5.238139   0.957915   0.000000
    29  H    5.098409   0.973320   1.563417   0.000000
    30  Cu   2.698631   2.040861   2.550168   2.583934   0.000000
    31  Cl   3.896112   3.028854   2.780369   3.855552   2.253159
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.47D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.086054   -0.619318    1.110216
      2          6           0       -3.413668   -0.993810   -0.338324
      3          7           0       -1.624879   -0.517359    1.317220
      4          1           0       -3.496647   -1.384733    1.755882
      5          1           0       -3.547518    0.328821    1.344735
      6          1           0       -1.235796   -1.449771    1.276818
      7          1           0       -1.474117   -0.226873    2.273354
      8          8           0       -3.210337    0.079594   -1.131120
      9          8           0       -2.612897   -2.095021   -0.694763
     10          1           0       -4.472348   -1.251360   -0.394471
     11          1           0       -3.038012   -2.619682   -1.369616
     12          6           0        2.627731   -0.709316    0.906402
     13          6           0        3.673912   -0.014024    0.018154
     14          7           0        4.688510   -1.016240   -0.395901
     15          1           0        4.166893    0.786100    0.548411
     16          1           0        3.200082    0.366903   -0.875596
     17          1           0        5.319561   -1.263709    0.359058
     18          1           0        5.255799   -0.666080   -1.160274
     19          1           0        4.228969   -1.868056   -0.708908
     20          8           0        2.180075   -1.884176    0.326181
     21          1           0        1.453148   -1.709342   -0.277710
     22          8           0        1.675124    0.208466    1.182683
     23          1           0        3.083510   -0.972559    1.865288
     24          8           0       -0.930274    2.308321    1.180411
     25          1           0       -0.464270    3.093065    0.894390
     26          1           0       -1.063643    2.369283    2.124485
     27          8           0       -0.199770   -0.952819   -1.097367
     28          1           0        0.031816   -0.685167   -1.987498
     29          1           0       -0.975920   -1.537795   -1.149781
     30         29           0       -0.493409    0.665542    0.110854
     31         17           0        0.697943    1.931137   -1.322909
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7156605      0.2975751      0.2621946
 Leave Link  202 at Thu Apr  1 06:15:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1678.8193373603 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2357
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    311.281 Ang**2
 GePol: Cavity volume                                =    324.239 Ang**3
 Leave Link  301 at Thu Apr  1 06:15:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.71D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   487   487   487   487 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 06:15:54 2021, MaxMem=  4294967296 cpu:        12.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 06:15:54 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.005153    0.000154   -0.001735 Ang=   0.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970   -0.005969    0.000598    0.004975 Ang=  -0.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.87D-01
 Max alpha theta=  4.080 degrees.
 Max  beta theta=  9.400 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Leave Link  401 at Thu Apr  1 06:15:59 2021, MaxMem=  4294967296 cpu:        66.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16666347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2322.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   1576    308.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2322.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.33D-12 for   1646   1632.
 E= -2823.64123919044    
 DIIS: error= 2.23D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.64123919044     IErMin= 1 ErrMin= 2.23D-04
 ErrMax= 2.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 3.95D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   324.982 Goal=   None    Shift=    0.000
 Gap=   324.660 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.41D-02              OVMax= 2.21D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  1.00D+00
 E= -2823.64136517305     Delta-E=       -0.000125982605 Rises=F Damp=F
 DIIS: error= 6.32D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64136517305     IErMin= 2 ErrMin= 6.32D-05
 ErrMax= 6.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 3.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03 0.100D+01
 Coeff:      0.264D-03 0.100D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=8.52D-04 DE=-1.26D-04 OVMax= 6.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.00D+00  1.05D+00
 E= -2823.64136883222     Delta-E=       -0.000003659172 Rises=F Damp=F
 DIIS: error= 7.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64136883222     IErMin= 2 ErrMin= 6.32D-05
 ErrMax= 7.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-01 0.512D+00 0.557D+00
 Coeff:     -0.689D-01 0.512D+00 0.557D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=5.15D-06 MaxDP=2.60D-04 DE=-3.66D-06 OVMax= 3.49D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  1.00D+00  1.06D+00  7.13D-01
 E= -2823.64137286522     Delta-E=       -0.000004033003 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64137286522     IErMin= 4 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 2.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01 0.627D-01 0.119D+00 0.833D+00
 Coeff:     -0.148D-01 0.627D-01 0.119D+00 0.833D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.65D-04 DE=-4.03D-06 OVMax= 1.18D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.00D+00  1.07D+00  7.32D-01  1.16D+00
 E= -2823.64137298965     Delta-E=       -0.000000124426 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64137298965     IErMin= 5 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 3.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.373D-01-0.111D-01 0.503D+00 0.544D+00
 Coeff:      0.125D-02-0.373D-01-0.111D-01 0.503D+00 0.544D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=5.33D-07 MaxDP=3.27D-05 DE=-1.24D-07 OVMax= 7.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.00D+00  1.07D+00  7.44D-01  1.21D+00  1.05D+00
 E= -2823.64137306183     Delta-E=       -0.000000072180 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64137306183     IErMin= 6 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 2.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-02-0.242D-01-0.241D-01 0.387D-01 0.208D+00 0.799D+00
 Coeff:      0.288D-02-0.242D-01-0.241D-01 0.387D-01 0.208D+00 0.799D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=2.21D-05 DE=-7.22D-08 OVMax= 1.00D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.06D+00  7.48D-01  1.25D+00  1.17D+00
                    CP:  1.50D+00
 E= -2823.64137311693     Delta-E=       -0.000000055107 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64137311693     IErMin= 7 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 5.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-03 0.122D-01-0.163D-02-0.263D+00-0.225D+00 0.210D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.287D-03 0.122D-01-0.163D-02-0.263D+00-0.225D+00 0.210D+00
 Coeff:      0.127D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=6.94D-07 MaxDP=3.80D-05 DE=-5.51D-08 OVMax= 1.90D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.50D-07    CP:  1.00D+00  1.06D+00  7.51D-01  1.29D+00  1.47D+00
                    CP:  2.33D+00  2.17D+00
 E= -2823.64137319305     Delta-E=       -0.000000076115 Rises=F Damp=F
 DIIS: error= 9.78D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64137319305     IErMin= 8 ErrMin= 9.78D-06
 ErrMax= 9.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 2.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-02 0.183D-01 0.148D-01-0.954D-01-0.195D+00-0.413D+00
 Coeff-Com:  0.337D+00 0.133D+01
 Coeff:     -0.164D-02 0.183D-01 0.148D-01-0.954D-01-0.195D+00-0.413D+00
 Coeff:      0.337D+00 0.133D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=4.47D-05 DE=-7.61D-08 OVMax= 2.41D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.00D+00  1.07D+00  7.50D-01  1.32D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00
 E= -2823.64137326021     Delta-E=       -0.000000067163 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64137326021     IErMin= 9 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-03-0.365D-02 0.188D-02 0.101D+00 0.734D-01-0.136D+00
 Coeff-Com: -0.515D+00 0.113D+00 0.136D+01
 Coeff:     -0.246D-03-0.365D-02 0.188D-02 0.101D+00 0.734D-01-0.136D+00
 Coeff:     -0.515D+00 0.113D+00 0.136D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=6.85D-07 MaxDP=4.35D-05 DE=-6.72D-08 OVMax= 2.23D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  1.00D+00  1.07D+00  7.49D-01  1.34D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2823.64137330364     Delta-E=       -0.000000043432 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64137330364     IErMin=10 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 9.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.177D-01-0.135D-01 0.101D+00 0.200D+00 0.346D+00
 Coeff-Com: -0.350D+00-0.127D+01 0.241D+00 0.176D+01
 Coeff:      0.151D-02-0.177D-01-0.135D-01 0.101D+00 0.200D+00 0.346D+00
 Coeff:     -0.350D+00-0.127D+01 0.241D+00 0.176D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=9.49D-07 MaxDP=6.26D-05 DE=-4.34D-08 OVMax= 3.18D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.87D-07    CP:  1.00D+00  1.07D+00  7.47D-01  1.38D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2823.64137334493     Delta-E=       -0.000000041289 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64137334493     IErMin=11 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 5.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.978D-04 0.487D-02 0.149D-02-0.734D-01-0.864D-01 0.958D-02
 Coeff-Com:  0.336D+00 0.196D+00-0.793D+00-0.299D+00 0.170D+01
 Coeff:     -0.978D-04 0.487D-02 0.149D-02-0.734D-01-0.864D-01 0.958D-02
 Coeff:      0.336D+00 0.196D+00-0.793D+00-0.299D+00 0.170D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=4.78D-05 DE=-4.13D-08 OVMax= 2.41D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.07D+00  7.46D-01  1.41D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2823.64137336198     Delta-E=       -0.000000017043 Rises=F Damp=F
 DIIS: error= 7.94D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64137336198     IErMin=12 ErrMin= 7.94D-07
 ErrMax= 7.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.514D-03 0.726D-02 0.499D-02-0.546D-01-0.918D-01-0.111D+00
 Coeff-Com:  0.209D+00 0.490D+00-0.328D+00-0.645D+00 0.492D+00 0.103D+01
 Coeff:     -0.514D-03 0.726D-02 0.499D-02-0.546D-01-0.918D-01-0.111D+00
 Coeff:      0.209D+00 0.490D+00-0.328D+00-0.645D+00 0.492D+00 0.103D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=1.91D-05 DE=-1.70D-08 OVMax= 9.70D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.10D-08    CP:  1.00D+00  1.07D+00  7.46D-01  1.42D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.67D+00
 E= -2823.64137336595     Delta-E=       -0.000000003976 Rises=F Damp=F
 DIIS: error= 9.31D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64137336595     IErMin=12 ErrMin= 7.94D-07
 ErrMax= 9.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 8.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03 0.924D-03 0.136D-02 0.666D-02-0.222D-03-0.504D-01
 Coeff-Com: -0.481D-01 0.120D+00 0.164D+00-0.115D+00-0.462D+00 0.367D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.155D-03 0.924D-03 0.136D-02 0.666D-02-0.222D-03-0.504D-01
 Coeff:     -0.481D-01 0.120D+00 0.164D+00-0.115D+00-0.462D+00 0.367D+00
 Coeff:      0.102D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.02D-05 DE=-3.98D-09 OVMax= 5.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.07D+00  7.46D-01  1.43D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.04D+00  1.77D+00
 E= -2823.64137336771     Delta-E=       -0.000000001753 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64137336771     IErMin=12 ErrMin= 7.94D-07
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 4.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.267D-02-0.189D-02 0.190D-01 0.335D-01 0.410D-01
 Coeff-Com: -0.705D-01-0.183D+00 0.958D-01 0.262D+00-0.153D+00-0.422D+00
 Coeff-Com: -0.105D+00 0.149D+01
 Coeff:      0.197D-03-0.267D-02-0.189D-02 0.190D-01 0.335D-01 0.410D-01
 Coeff:     -0.705D-01-0.183D+00 0.958D-01 0.262D+00-0.153D+00-0.422D+00
 Coeff:     -0.105D+00 0.149D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=8.68D-06 DE=-1.75D-09 OVMax= 4.12D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.34D-08    CP:  1.00D+00  1.07D+00  7.45D-01  1.43D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  2.31D+00  2.48D+00  2.34D+00
 E= -2823.64137336919     Delta-E=       -0.000000001480 Rises=F Damp=F
 DIIS: error= 8.85D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64137336919     IErMin=12 ErrMin= 7.94D-07
 ErrMax= 8.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 3.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-04-0.580D-04-0.547D-03-0.110D-01-0.112D-01 0.317D-01
 Coeff-Com:  0.639D-01-0.552D-01-0.164D+00 0.454D-01 0.405D+00-0.216D+00
 Coeff-Com: -0.865D+00-0.373D+00 0.215D+01
 Coeff:      0.833D-04-0.580D-04-0.547D-03-0.110D-01-0.112D-01 0.317D-01
 Coeff:      0.639D-01-0.552D-01-0.164D+00 0.454D-01 0.405D+00-0.216D+00
 Coeff:     -0.865D+00-0.373D+00 0.215D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=1.49D-05 DE=-1.48D-09 OVMax= 6.16D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.41D-08    CP:  1.00D+00  1.07D+00  7.45D-01  1.44D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  2.73D+00  3.00D+00  3.00D+00  2.81D+00
 E= -2823.64137337102     Delta-E=       -0.000000001831 Rises=F Damp=F
 DIIS: error= 5.68D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64137337102     IErMin=16 ErrMin= 5.68D-07
 ErrMax= 5.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03 0.324D-02 0.203D-02-0.295D-01-0.471D-01-0.337D-01
 Coeff-Com:  0.126D+00 0.185D+00-0.205D+00-0.279D+00 0.401D+00 0.364D+00
 Coeff-Com: -0.372D+00-0.192D+01 0.132D+01 0.149D+01
 Coeff:     -0.192D-03 0.324D-02 0.203D-02-0.295D-01-0.471D-01-0.337D-01
 Coeff:      0.126D+00 0.185D+00-0.205D+00-0.279D+00 0.401D+00 0.364D+00
 Coeff:     -0.372D+00-0.192D+01 0.132D+01 0.149D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=2.01D-05 DE=-1.83D-09 OVMax= 7.58D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  1.00D+00  1.07D+00  7.45D-01  1.44D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00
 E= -2823.64137337242     Delta-E=       -0.000000001406 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64137337242     IErMin=17 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-04 0.509D-03 0.472D-03-0.583D-03-0.314D-02-0.171D-01
 Coeff-Com: -0.310D-02 0.434D-01 0.345D-01-0.532D-01-0.949D-01 0.127D+00
 Coeff-Com:  0.263D+00-0.164D+00-0.534D+00 0.217D+00 0.118D+01
 Coeff:     -0.547D-04 0.509D-03 0.472D-03-0.583D-03-0.314D-02-0.171D-01
 Coeff:     -0.310D-02 0.434D-01 0.345D-01-0.532D-01-0.949D-01 0.127D+00
 Coeff:      0.263D+00-0.164D+00-0.534D+00 0.217D+00 0.118D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=9.69D-08 MaxDP=8.49D-06 DE=-1.41D-09 OVMax= 2.70D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.36D-08    CP:  1.00D+00  1.07D+00  7.45D-01  1.45D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00
 E= -2823.64137337264     Delta-E=       -0.000000000221 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64137337264     IErMin=18 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 3.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04-0.561D-03-0.290D-03 0.699D-02 0.949D-02 0.194D-02
 Coeff-Com: -0.317D-01-0.285D-01 0.657D-01 0.480D-01-0.139D+00-0.444D-01
 Coeff-Com:  0.192D+00 0.417D+00-0.498D+00-0.309D+00 0.399D+00 0.911D+00
 Coeff:      0.237D-04-0.561D-03-0.290D-03 0.699D-02 0.949D-02 0.194D-02
 Coeff:     -0.317D-01-0.285D-01 0.657D-01 0.480D-01-0.139D+00-0.444D-01
 Coeff:      0.192D+00 0.417D+00-0.498D+00-0.309D+00 0.399D+00 0.911D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=3.25D-06 DE=-2.21D-10 OVMax= 1.03D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.62D-09    CP:  1.00D+00  1.07D+00  7.45D-01  1.45D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00  1.38D+00
 E= -2823.64137337278     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64137337278     IErMin=19 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.271D-03-0.235D-03 0.775D-03 0.174D-02 0.841D-02
 Coeff-Com: -0.557D-03-0.237D-01-0.981D-02 0.315D-01 0.296D-01-0.686D-01
 Coeff-Com: -0.116D+00 0.118D+00 0.261D+00-0.157D+00-0.618D+00 0.242D-01
 Coeff-Com:  0.152D+01
 Coeff:      0.278D-04-0.271D-03-0.235D-03 0.775D-03 0.174D-02 0.841D-02
 Coeff:     -0.557D-03-0.237D-01-0.981D-02 0.315D-01 0.296D-01-0.686D-01
 Coeff:     -0.116D+00 0.118D+00 0.261D+00-0.157D+00-0.618D+00 0.242D-01
 Coeff:      0.152D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=3.79D-06 DE=-1.36D-10 OVMax= 1.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.19D-09    CP:  1.00D+00  1.07D+00  7.45D-01  1.45D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.76D+00  2.89D+00
 E= -2823.64137337290     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64137337290     IErMin=20 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-04 0.859D-03 0.490D-03-0.972D-02-0.129D-01-0.706D-02
 Coeff-Com:  0.422D-01 0.465D-01-0.821D-01-0.694D-01 0.166D+00 0.743D-01
 Coeff-Com: -0.236D+00-0.568D+00 0.665D+00 0.392D+00-0.541D+00-0.116D+01
 Coeff-Com: -0.264D+00 0.256D+01
 Coeff:     -0.403D-04 0.859D-03 0.490D-03-0.972D-02-0.129D-01-0.706D-02
 Coeff:      0.422D-01 0.465D-01-0.821D-01-0.694D-01 0.166D+00 0.743D-01
 Coeff:     -0.236D+00-0.568D+00 0.665D+00 0.392D+00-0.541D+00-0.116D+01
 Coeff:     -0.264D+00 0.256D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=7.46D-08 MaxDP=8.81D-06 DE=-1.21D-10 OVMax= 2.78D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64137337306     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64137337306     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03 0.101D-03-0.215D-02-0.230D-02-0.517D-02 0.594D-02
 Coeff-Com:  0.210D-01-0.842D-02-0.274D-01 0.630D-02 0.610D-01 0.229D-01
 Coeff-Com: -0.195D+00-0.220D-01 0.188D+00 0.290D+00-0.269D+00-0.133D+01
 Coeff-Com:  0.677D+00 0.159D+01
 Coeff:      0.190D-03 0.101D-03-0.215D-02-0.230D-02-0.517D-02 0.594D-02
 Coeff:      0.210D-01-0.842D-02-0.274D-01 0.630D-02 0.610D-01 0.229D-01
 Coeff:     -0.195D+00-0.220D-01 0.188D+00 0.290D+00-0.269D+00-0.133D+01
 Coeff:      0.677D+00 0.159D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=7.78D-08 MaxDP=9.10D-06 DE=-1.63D-10 OVMax= 2.89D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.00D+00
 E= -2823.64137337317     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 6.38D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64137337317     IErMin=20 ErrMin= 6.38D-08
 ErrMax= 6.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 8.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-04 0.136D-02 0.131D-02-0.259D-02-0.922D-02 0.407D-02
 Coeff-Com:  0.240D-01 0.383D-03-0.597D-01 0.132D-01 0.114D+00 0.127D+00
 Coeff-Com: -0.284D+00-0.909D-01 0.350D+00 0.504D+00-0.268D+00-0.121D+01
 Coeff-Com:  0.502D+00 0.129D+01
 Coeff:      0.371D-04 0.136D-02 0.131D-02-0.259D-02-0.922D-02 0.407D-02
 Coeff:      0.240D-01 0.383D-03-0.597D-01 0.132D-01 0.114D+00 0.127D+00
 Coeff:     -0.284D+00-0.909D-01 0.350D+00 0.504D+00-0.268D+00-0.121D+01
 Coeff:      0.502D+00 0.129D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=5.68D-08 MaxDP=6.62D-06 DE=-1.08D-10 OVMax= 2.10D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.00D+00  1.73D+00
 E= -2823.64137337324     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64137337324     IErMin=19 ErrMin= 6.38D-08
 ErrMax= 8.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 3.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03-0.235D-03 0.945D-03 0.224D-02-0.343D-02-0.454D-02
 Coeff-Com:  0.288D-02 0.139D-01-0.135D-01-0.322D-01 0.911D-02 0.842D-01
 Coeff-Com: -0.315D-01-0.172D+00-0.171D-01 0.466D+00-0.113D-01-0.526D+00
 Coeff-Com: -0.186D+00 0.142D+01
 Coeff:     -0.217D-03-0.235D-03 0.945D-03 0.224D-02-0.343D-02-0.454D-02
 Coeff:      0.288D-02 0.139D-01-0.135D-01-0.322D-01 0.911D-02 0.842D-01
 Coeff:     -0.315D-01-0.172D+00-0.171D-01 0.466D+00-0.113D-01-0.526D+00
 Coeff:     -0.186D+00 0.142D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.00D-06 DE=-7.28D-11 OVMax= 6.37D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.30D-09    CP:  1.00D+00  1.95D+00  1.63D+00
 E= -2823.64137337319     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 9.08D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.64137337324     IErMin=18 ErrMin= 6.38D-08
 ErrMax= 9.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.698D-03 0.116D-02-0.199D-02-0.403D-02 0.146D-02
 Coeff-Com:  0.125D-01-0.616D-02-0.293D-01-0.246D-01 0.806D-01 0.134D-01
 Coeff-Com: -0.122D+00-0.132D+00 0.159D+00 0.347D+00-0.251D+00-0.446D+00
 Coeff-Com:  0.245D+00 0.116D+01
 Coeff:     -0.132D-03 0.698D-03 0.116D-02-0.199D-02-0.403D-02 0.146D-02
 Coeff:      0.125D-01-0.616D-02-0.293D-01-0.246D-01 0.806D-01 0.134D-01
 Coeff:     -0.122D+00-0.132D+00 0.159D+00 0.347D+00-0.251D+00-0.446D+00
 Coeff:      0.245D+00 0.116D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=7.95D-09 MaxDP=8.51D-07 DE= 5.37D-11 OVMax= 2.72D-06

 Error on total polarization charges =  0.00909
 SCF Done:  E(UBHandHLYP) =  -2823.64137337     A.U. after   24 cycles
            NFock= 24  Conv=0.80D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819686848660D+03 PE=-1.003481722359D+04 EE= 2.712669664201D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7984
 Leave Link  502 at Thu Apr  1 06:21:45 2021, MaxMem=  4294967296 cpu:      5489.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40550390D+02


 **** Warning!!: The largest beta MO coefficient is  0.44732211D+02

 Leave Link  801 at Thu Apr  1 06:21:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 06:21:47 2021, MaxMem=  4294967296 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 06:21:47 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     231
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 06:28:29 2021, MaxMem=  4294967296 cpu:      6377.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.71D+01 2.00D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.58D+00 4.74D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.11D-01 7.30D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.91D-03 6.51D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.17D-05 4.37D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.26D-07 4.19D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.90D-09 4.32D-06.
     46 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 4.09D-11 4.13D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.23D-13 3.92D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 4.26D-15 3.26D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 4.33D-15 4.78D-09.
      3 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 2.13D-15 2.89D-09.
      3 vectors produced by pass 12 Test12= 6.09D-14 1.04D-09 XBig12= 6.41D-15 5.12D-09.
      3 vectors produced by pass 13 Test12= 6.09D-14 1.04D-09 XBig12= 3.19D-15 3.34D-09.
      3 vectors produced by pass 14 Test12= 6.09D-14 1.04D-09 XBig12= 3.41D-15 3.78D-09.
      3 vectors produced by pass 15 Test12= 6.09D-14 1.04D-09 XBig12= 5.23D-15 3.90D-09.
      2 vectors produced by pass 16 Test12= 6.09D-14 1.04D-09 XBig12= 7.94D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   725 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 07:03:00 2021, MaxMem=  4294967296 cpu:     32988.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     231
 Leave Link  701 at Thu Apr  1 07:03:15 2021, MaxMem=  4294967296 cpu:       226.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 07:03:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 07:08:18 2021, MaxMem=  4294967296 cpu:      4837.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.04317861D+00-3.16675939D+00 2.08982597D+00
 Polarizability= 1.53058045D+02 3.29320874D+00 1.46269869D+02
                -7.25590432D+00-6.82237081D+00 1.42202741D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000032384    0.000127126    0.000040634
      2        6          -0.000042900   -0.000024335   -0.000031215
      3        7          -0.000148435    0.000034036    0.000056631
      4        1           0.000016405    0.000005700   -0.000035092
      5        1          -0.000061341    0.000002706    0.000012748
      6        1          -0.000089576   -0.000011312   -0.000039974
      7        1          -0.000055800   -0.000120745    0.000053106
      8        8          -0.000491565   -0.000170785   -0.000288047
      9        8           0.000032109    0.000048243   -0.000013388
     10        1           0.000025244    0.000004390   -0.000020234
     11        1           0.000069365   -0.000021058    0.000169130
     12        6           0.000053287   -0.000024574    0.000029902
     13        6           0.000152861   -0.000022417    0.000058073
     14        7          -0.000023035    0.000047740   -0.000112481
     15        1           0.000020709   -0.000016908   -0.000020295
     16        1           0.000044592    0.000059524   -0.000028778
     17        1          -0.000087340    0.000014816   -0.000003463
     18        1          -0.000036586   -0.000037061    0.000008546
     19        1          -0.000073009    0.000024181   -0.000068807
     20        8          -0.000070177   -0.000202791    0.000178556
     21        1           0.000171329    0.000303031   -0.000144901
     22        8           0.000211662   -0.000030453    0.000019847
     23        1           0.000017758    0.000038131    0.000028644
     24        8           0.000042052    0.000192193   -0.000032183
     25        1          -0.000015675    0.000013953   -0.000039996
     26        1           0.000025732   -0.000095018    0.000097360
     27        8          -0.000075911   -0.000243330    0.000074063
     28        1          -0.000021724    0.000039144    0.000009014
     29        1           0.000091817    0.000007348    0.000017028
     30       29           0.000412800    0.000011547    0.000079808
     31       17          -0.000127030    0.000046979   -0.000054236
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000491565 RMS     0.000111767
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 07:08:18 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001732665 RMS     0.000306161
 Search for a local minimum.
 Step number  15 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30616D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00023   0.00058   0.00200   0.00288   0.00362
     Eigenvalues ---    0.00432   0.00522   0.00529   0.00600   0.00764
     Eigenvalues ---    0.00815   0.01054   0.01574   0.01848   0.02394
     Eigenvalues ---    0.02840   0.03045   0.03609   0.03853   0.04022
     Eigenvalues ---    0.04144   0.04252   0.04302   0.04559   0.04821
     Eigenvalues ---    0.05122   0.05215   0.05254   0.05395   0.05556
     Eigenvalues ---    0.05691   0.06512   0.06789   0.07230   0.07532
     Eigenvalues ---    0.07742   0.07853   0.08930   0.09093   0.09979
     Eigenvalues ---    0.10151   0.10446   0.10801   0.11414   0.12052
     Eigenvalues ---    0.12298   0.13426   0.13730   0.13846   0.14982
     Eigenvalues ---    0.15322   0.16744   0.17070   0.17448   0.20094
     Eigenvalues ---    0.21793   0.22932   0.22966   0.25646   0.26293
     Eigenvalues ---    0.31472   0.31845   0.31892   0.32505   0.33328
     Eigenvalues ---    0.34811   0.35890   0.36374   0.36924   0.37170
     Eigenvalues ---    0.37516   0.37655   0.44502   0.44918   0.45289
     Eigenvalues ---    0.45988   0.46555   0.46776   0.47007   0.47203
     Eigenvalues ---    0.51023   0.55647   0.56214   0.56511   0.56674
     Eigenvalues ---    0.73757   0.78653
 RFO step:  Lambda=-1.47400857D-04 EMin= 2.25230302D-04
 Quintic linear search produced a step of -0.11159.
 Iteration  1 RMS(Cart)=  0.02737917 RMS(Int)=  0.00030237
 Iteration  2 RMS(Cart)=  0.00051587 RMS(Int)=  0.00002202
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00002202
 ITry= 1 IFail=0 DXMaxC= 9.68D-02 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89433   0.00034   0.00007   0.00066   0.00073   2.89506
    R2        2.79544   0.00046   0.00003  -0.00004  -0.00001   2.79543
    R3        2.04522  -0.00003   0.00001  -0.00004  -0.00003   2.04518
    R4        2.04136   0.00003   0.00001   0.00009   0.00010   2.04145
    R5        2.55082  -0.00005  -0.00015  -0.00089  -0.00104   2.54978
    R6        2.65972  -0.00002   0.00004   0.00072   0.00075   2.66047
    R7        2.06170  -0.00003   0.00016   0.00114   0.00130   2.06299
    R8        1.91078  -0.00002   0.00002   0.00025   0.00027   1.91106
    R9        1.90975   0.00001   0.00002   0.00012   0.00014   1.90989
   R10        3.84261   0.00034   0.00021  -0.00254  -0.00233   3.84028
   R11        1.80409  -0.00014   0.00003  -0.00013  -0.00011   1.80398
   R12        2.90730   0.00008  -0.00010   0.00063   0.00053   2.90783
   R13        2.61667   0.00008  -0.00009  -0.00015  -0.00024   2.61643
   R14        2.55366  -0.00017   0.00023   0.00038   0.00060   2.55426
   R15        2.06706   0.00002   0.00000  -0.00041  -0.00041   2.06665
   R16        2.80628  -0.00013   0.00007  -0.00050  -0.00042   2.80586
   R17        2.03916  -0.00001   0.00000   0.00001   0.00001   2.03917
   R18        2.04266   0.00002   0.00000   0.00020   0.00019   2.04286
   R19        1.91733  -0.00005  -0.00002   0.00017   0.00015   1.91748
   R20        1.91665  -0.00005   0.00003  -0.00020  -0.00018   1.91647
   R21        1.92227   0.00004  -0.00002   0.00003   0.00001   1.92229
   R22        1.81618   0.00030  -0.00007   0.00016   0.00009   1.81627
   R23        3.76824   0.00028   0.00572  -0.01502  -0.00930   3.75894
   R24        1.80742   0.00001  -0.00001   0.00019   0.00017   1.80760
   R25        1.80543   0.00011  -0.00002   0.00022   0.00021   1.80564
   R26        3.79526   0.00010   0.00018   0.00260   0.00278   3.79803
   R27        1.81020   0.00001  -0.00002   0.00009   0.00007   1.81027
   R28        1.83931  -0.00008  -0.00003   0.00017   0.00014   1.83945
   R29        3.85667   0.00005  -0.00073  -0.00032  -0.00105   3.85562
   R30        4.25785  -0.00001   0.00012  -0.00024  -0.00012   4.25774
    A1        1.93958   0.00085   0.00068   0.00381   0.00448   1.94406
    A2        1.88615  -0.00041   0.00001  -0.00160  -0.00159   1.88456
    A3        1.90557  -0.00013  -0.00012   0.00009  -0.00004   1.90553
    A4        1.91771  -0.00039  -0.00043  -0.00312  -0.00354   1.91417
    A5        1.90825  -0.00005  -0.00002   0.00126   0.00124   1.90949
    A6        1.90621   0.00013  -0.00013  -0.00052  -0.00065   1.90555
    A7        1.90584   0.00075   0.00133   0.01317   0.01450   1.92034
    A8        1.88506  -0.00052   0.00008  -0.00154  -0.00148   1.88359
    A9        1.89015  -0.00005  -0.00035  -0.00272  -0.00307   1.88708
   A10        1.96897  -0.00001   0.00039   0.00097   0.00132   1.97029
   A11        1.87934  -0.00034  -0.00119  -0.00934  -0.01052   1.86882
   A12        1.93302   0.00019  -0.00026  -0.00038  -0.00064   1.93238
   A13        1.88697  -0.00044  -0.00021  -0.00084  -0.00105   1.88592
   A14        1.87503  -0.00027  -0.00039  -0.00185  -0.00224   1.87279
   A15        2.10215   0.00099   0.00158   0.00222   0.00380   2.10595
   A16        1.81879   0.00012  -0.00007  -0.00016  -0.00023   1.81856
   A17        1.87404  -0.00018  -0.00017   0.00068   0.00051   1.87454
   A18        1.88712  -0.00032  -0.00094  -0.00034  -0.00129   1.88584
   A19        1.93441   0.00009  -0.00019   0.00087   0.00068   1.93509
   A20        1.94053  -0.00025   0.00050   0.00009   0.00059   1.94112
   A21        1.86551  -0.00004  -0.00004  -0.00039  -0.00043   1.86508
   A22        1.90873   0.00007   0.00014  -0.00030  -0.00016   1.90857
   A23        2.01975   0.00032  -0.00009  -0.00066  -0.00075   2.01899
   A24        1.87323  -0.00005  -0.00030   0.00006  -0.00024   1.87299
   A25        1.85246  -0.00004  -0.00023   0.00126   0.00103   1.85349
   A26        1.89713  -0.00014   0.00032  -0.00142  -0.00110   1.89603
   A27        1.94127   0.00000  -0.00012  -0.00010  -0.00022   1.94105
   A28        1.91618   0.00012   0.00000   0.00136   0.00137   1.91755
   A29        1.90213   0.00014  -0.00008   0.00032   0.00024   1.90236
   A30        1.88261  -0.00009   0.00000   0.00007   0.00007   1.88268
   A31        1.92332  -0.00003  -0.00012  -0.00024  -0.00036   1.92295
   A32        1.96284  -0.00005   0.00006  -0.00088  -0.00082   1.96202
   A33        1.93828   0.00004  -0.00011   0.00086   0.00076   1.93904
   A34        1.92015  -0.00008   0.00026  -0.00088  -0.00062   1.91953
   A35        1.87245   0.00003  -0.00007   0.00030   0.00023   1.87268
   A36        1.88147   0.00006  -0.00003  -0.00002  -0.00005   1.88142
   A37        1.88587   0.00000  -0.00014   0.00068   0.00054   1.88641
   A38        1.93208   0.00150   0.00013  -0.00113  -0.00100   1.93108
   A39        2.83797   0.00173  -0.00554   0.00385  -0.00169   2.83629
   A40        1.88721   0.00007  -0.00002  -0.00146  -0.00164   1.88557
   A41        1.98874   0.00004   0.00037  -0.00514  -0.00491   1.98384
   A42        2.22534  -0.00014   0.00041  -0.01070  -0.01042   2.21493
   A43        1.86248  -0.00039  -0.00040   0.00452   0.00412   1.86660
   A44        2.04330  -0.00028   0.00098  -0.00711  -0.00612   2.03718
   A45        1.74849   0.00113  -0.00093  -0.00136  -0.00229   1.74620
   A46        1.88670   0.00010   0.00008   0.00058   0.00065   1.88735
   A47        1.94265  -0.00015   0.00069  -0.00195  -0.00126   1.94139
   A48        1.97549  -0.00039  -0.00042   0.00514   0.00472   1.98021
   A49        1.60966  -0.00003  -0.00036  -0.00167  -0.00200   1.60766
   A50        1.54078   0.00004  -0.00034   0.00089   0.00057   1.54135
   A51        1.56524  -0.00006   0.00023  -0.00018   0.00007   1.56531
   A52        1.56341   0.00003   0.00054  -0.00078  -0.00024   1.56317
   A53        3.10419   0.00007   0.00020   0.00011   0.00033   3.10452
   A54        3.12866  -0.00003   0.00077  -0.00096  -0.00017   3.12848
   A55        3.10128  -0.00027   0.00189  -0.02266  -0.02076   3.08052
   A56        3.23867  -0.00004   0.00418  -0.01075  -0.00655   3.23212
    D1       -1.29493  -0.00038  -0.00545  -0.03377  -0.03924  -1.33417
    D2        0.85211  -0.00026  -0.00409  -0.02546  -0.02955   0.82257
    D3        2.94643  -0.00036  -0.00456  -0.02833  -0.03288   2.91355
    D4        2.88287  -0.00014  -0.00534  -0.03122  -0.03658   2.84629
    D5       -1.25327  -0.00003  -0.00398  -0.02291  -0.02689  -1.28016
    D6        0.84104  -0.00012  -0.00445  -0.02578  -0.03022   0.81082
    D7        0.81134   0.00001  -0.00512  -0.02973  -0.03486   0.77648
    D8        2.95839   0.00013  -0.00376  -0.02142  -0.02517   2.93322
    D9       -1.23048   0.00003  -0.00423  -0.02429  -0.02850  -1.25899
   D10       -1.23392   0.00018   0.00100   0.02439   0.02540  -1.20852
   D11        3.09579   0.00039   0.00137   0.02585   0.02723   3.12302
   D12        0.92731   0.00031   0.00182   0.02631   0.02813   0.95544
   D13        0.85275  -0.00004   0.00116   0.02280   0.02396   0.87671
   D14       -1.10073   0.00016   0.00153   0.02426   0.02579  -1.07495
   D15        3.01397   0.00008   0.00198   0.02472   0.02669   3.04066
   D16        2.94458  -0.00016   0.00073   0.02103   0.02176   2.96634
   D17        0.99110   0.00005   0.00110   0.02249   0.02359   1.01469
   D18       -1.17738  -0.00003   0.00155   0.02295   0.02449  -1.15289
   D19        2.66118  -0.00032   0.00216  -0.00258  -0.00042   2.66075
   D20       -1.51391   0.00025   0.00414   0.01349   0.01762  -1.49629
   D21        0.59405  -0.00006   0.00268   0.00188   0.00456   0.59861
   D22        1.45019   0.00015  -0.00532   0.01780   0.01248   1.46267
   D23       -1.59381   0.00011  -0.00118   0.00729   0.00610  -1.58770
   D24       -2.66563   0.00014  -0.00454   0.01897   0.01444  -2.65119
   D25        0.57355   0.00010  -0.00040   0.00847   0.00807   0.58162
   D26       -0.71256   0.00004  -0.00515   0.01896   0.01381  -0.69875
   D27        2.52663   0.00000  -0.00100   0.00845   0.00744   2.53406
   D28       -0.84772   0.00029  -0.00155   0.01134   0.00979  -0.83794
   D29       -2.94197   0.00020  -0.00159   0.01193   0.01034  -2.93163
   D30        1.20781   0.00017  -0.00136   0.01137   0.01001   1.21782
   D31       -3.06715   0.00008  -0.00175   0.01240   0.01065  -3.05649
   D32        1.12179   0.00000  -0.00178   0.01299   0.01120   1.13300
   D33       -1.01161  -0.00004  -0.00155   0.01243   0.01087  -1.00074
   D34        1.21778   0.00012  -0.00152   0.01127   0.00975   1.22753
   D35       -0.87647   0.00003  -0.00156   0.01186   0.01030  -0.86616
   D36       -3.00987   0.00000  -0.00133   0.01130   0.00997  -2.99990
   D37       -1.50380   0.00007   0.00638   0.00768   0.01406  -1.48974
   D38        0.62854   0.00006   0.00667   0.00673   0.01339   0.64193
   D39        2.69260   0.00016   0.00611   0.00796   0.01407   2.70667
   D40       -1.29381   0.00004  -0.00067   0.00287   0.00220  -1.29161
   D41        2.89075   0.00000  -0.00055   0.00249   0.00194   2.89269
   D42        0.80368   0.00003  -0.00048   0.00165   0.00118   0.80486
   D43        0.82459   0.00004  -0.00066   0.00206   0.00140   0.82600
   D44       -1.27404   0.00000  -0.00054   0.00168   0.00114  -1.27290
   D45        2.92208   0.00003  -0.00047   0.00085   0.00038   2.92246
   D46        2.91266   0.00003  -0.00085   0.00199   0.00114   2.91380
   D47        0.81403  -0.00001  -0.00073   0.00161   0.00088   0.81491
   D48       -1.27304   0.00002  -0.00066   0.00078   0.00012  -1.27292
   D49       -0.67135  -0.00082  -0.01489  -0.04557  -0.06046  -0.73181
   D50        2.23911  -0.00002   0.01216   0.03826   0.05042   2.28953
   D51       -1.92905  -0.00038   0.01260   0.03784   0.05042  -1.87863
   D52        0.21344  -0.00020   0.01193   0.03941   0.05135   0.26479
   D53        3.05808   0.00014  -0.00277   0.02562   0.02290   3.08098
   D54       -0.12728  -0.00012  -0.00100   0.00343   0.00247  -0.12481
   D55        0.60847   0.00016  -0.00405   0.05493   0.05084   0.65931
   D56       -2.57689  -0.00010  -0.00228   0.03274   0.03041  -2.54648
   D57       -1.57281  -0.00029   0.00026  -0.01797  -0.01770  -1.59052
   D58        1.60909  -0.00002  -0.00163   0.00468   0.00306   1.61215
   D59        2.74584  -0.00036   0.00094  -0.02172  -0.02078   2.72507
   D60       -0.35544  -0.00009  -0.00095   0.00094  -0.00001  -0.35545
   D61        0.61666  -0.00009   0.00062  -0.02475  -0.02413   0.59253
   D62       -2.48462   0.00018  -0.00127  -0.00209  -0.00337  -2.48799
         Item               Value     Threshold  Converged?
 Maximum Force            0.001733     0.000450     NO 
 RMS     Force            0.000306     0.000300     NO 
 Maximum Displacement     0.096761     0.001800     NO 
 RMS     Displacement     0.027387     0.001200     NO 
 Predicted change in Energy=-7.847064D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 07:08:18 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.074936   -0.767016    1.041870
      2          6           0       -3.384189   -1.057491   -0.430208
      3          7           0       -1.618478   -0.654967    1.275180
      4          1           0       -3.477461   -1.578461    1.634177
      5          1           0       -3.556694    0.155881    1.330311
      6          1           0       -1.210959   -1.573254    1.159509
      7          1           0       -1.486188   -0.446767    2.255288
      8          8           0       -3.243474    0.066985   -1.162552
      9          8           0       -2.534827   -2.097084   -0.854359
     10          1           0       -4.430707   -1.359339   -0.504174
     11          1           0       -2.934595   -2.594703   -1.564197
     12          6           0        2.662243   -0.716474    0.867478
     13          6           0        3.692012    0.074418    0.041738
     14          7           0        4.713616   -0.871448   -0.474287
     15          1           0        4.180626    0.825588    0.642915
     16          1           0        3.206634    0.534316   -0.807694
     17          1           0        5.352529   -1.183646    0.249533
     18          1           0        5.271650   -0.443241   -1.204864
     19          1           0        4.260037   -1.694059   -0.864586
     20          8           0        2.232092   -1.842510    0.186303
     21          1           0        1.507447   -1.623975   -0.406066
     22          8           0        1.694473    0.156020    1.226859
     23          1           0        3.127195   -1.056291    1.797189
     24          8           0       -0.957749    2.175747    1.419386
     25          1           0       -0.512430    2.993163    1.199189
     26          1           0       -1.058397    2.140187    2.368908
     27          8           0       -0.163350   -0.844536   -1.152805
     28          1           0        0.055024   -0.490490   -2.015727
     29          1           0       -0.920087   -1.448101   -1.255559
     30         29           0       -0.493505    0.649480    0.196922
     31         17           0        0.653564    2.071098   -1.122047
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532001   0.000000
     3  N    1.479277   2.487591   0.000000
     4  H    1.082265   2.131148   2.106547   0.000000
     5  H    1.080291   2.145101   2.101713   1.762542   0.000000
     6  H    2.034274   2.741558   1.011288   2.315680   2.919171
     7  H    2.024614   3.344739   1.010672   2.373116   2.346436
     8  O    2.362930   1.349287   3.017345   3.253296   2.514036
     9  O    2.378336   1.407861   2.730262   2.711151   3.300431
    10  H    2.139909   1.091688   3.401599   2.351433   2.534783
    11  H    3.186177   1.962419   3.681957   3.399566   4.041151
    12  C    5.740051   6.193514   4.300532   6.247144   6.296856
    13  C    6.892014   7.181683   5.500426   7.527896   7.362798
    14  N    7.935439   8.100062   6.572893   8.487593   8.527017
    15  H    7.439000   7.869180   6.018422   8.087543   7.796611
    16  H    6.676262   6.790824   5.388363   7.423186   7.103301
    17  H    8.474878   8.764029   7.065861   8.946611   9.073956
    18  H    8.649748   8.712115   7.325934   9.268000   9.204657
    19  H    7.635170   7.682975   6.341550   8.131794   8.327133
    20  O    5.482082   5.704292   4.174063   5.896190   6.229957
    21  H    4.881509   4.924387   3.679262   5.386462   5.641668
    22  O    4.861428   5.478256   3.411111   5.470214   5.252186
    23  H    6.254647   6.881818   4.791134   6.627270   6.808943
    24  O    3.644839   4.445496   2.910378   4.526495   3.292766
    25  H    4.553036   5.225872   3.812869   5.466294   4.163521
    26  H    3.778795   4.844533   3.053329   4.496670   3.355241
    27  O    3.646909   3.307764   2.836978   4.391953   4.322208
    28  H    4.384292   3.829302   3.695638   5.194607   4.965711
    29  H    3.222643   2.627846   2.742526   3.861053   4.026311
    30  Cu   3.063361   3.415127   2.032188   3.991668   3.303231
    31  Cl   5.161312   5.154626   4.282558   6.162907   5.235302
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595449   0.000000
     8  O    3.494777   3.877322   0.000000
     9  O    2.466310   3.673294   2.297903   0.000000
    10  H    3.630479   4.137343   1.969108   2.064281   0.000000
    11  H    3.381250   4.615190   2.709485   0.954626   2.210910
    12  C    3.977567   4.382720   6.293832   5.646267   7.252905
    13  C    5.291819   5.655545   7.039271   6.655218   8.266331
    14  N    6.185662   6.787379   8.041744   7.361152   9.157378
    15  H    5.923723   6.027554   7.678049   7.475369   8.957944
    16  H    5.275117   5.689196   6.476744   6.315917   7.874454
    17  H    6.637712   7.164782   8.800530   8.016441   9.813799
    18  H    6.992239   7.592169   8.530501   7.987435   9.770667
    19  H    5.834668   6.656460   7.713154   6.806814   8.704652
    20  O    3.588067   4.478214   5.953772   4.885826   6.715884
    21  H    3.137407   4.174982   5.099300   4.094481   5.944857
    22  O    3.381783   3.396708   5.486395   5.224454   6.542982
    23  H    4.415140   4.675968   7.113876   6.338173   7.906326
    24  O    3.766518   2.802777   4.042007   5.090596   5.315858
    25  H    4.619706   3.727823   4.647466   5.849594   6.099067
    26  H    3.908397   2.624547   4.641545   5.524831   5.645684
    27  O    2.641081   3.677392   3.212185   2.698490   4.346963
    28  H    3.585696   4.540795   3.452358   3.261480   4.812637
    29  H    2.435738   3.694480   2.775295   1.785924   3.591226
    30  Cu   2.526234   2.534570   3.122466   3.579916   4.475315
    31  Cl   4.686496   4.724889   4.382353   5.254639   6.164372
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.384777   0.000000
    13  C    7.322237   1.538760   0.000000
    14  N    7.915342   2.456112   1.484796   0.000000
    15  H    8.197323   2.175746   1.079080   2.100512   0.000000
    16  H    6.933812   2.160333   1.081032   2.087660   1.771374
    17  H    8.599833   2.799598   2.093615   1.014689   2.359053
    18  H    8.491193   3.343391   2.077798   1.014152   2.492900
    19  H    7.284459   2.551209   2.066782   1.017230   2.937259
    20  O    5.506786   1.384553   2.413893   2.745415   3.335270
    21  H    4.692048   1.943972   2.803104   3.294006   3.774468
    22  O    6.065043   1.351658   2.324077   3.614529   2.640126
    23  H    7.100065   1.093626   2.163130   2.776780   2.446126
    24  O    5.963797   4.666249   5.285241   6.710870   5.369239
    25  H    6.687857   4.893872   5.247484   6.711728   5.199287
    26  H    6.434953   4.925238   5.678865   7.104213   5.670501
    27  O    3.303351   3.475905   4.139471   4.924013   4.988391
    28  H    3.683669   3.893781   4.216629   4.921752   5.081439
    29  H    2.338417   4.227961   5.027176   5.716776   5.898401
    30  Cu   4.425515   3.503459   4.227686   5.466064   4.698662
    31  Cl   5.902549   3.970335   3.817498   5.055907   4.136007
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.945163   0.000000
    18  H    2.318976   1.634018   0.000000
    19  H    2.465472   1.641744   1.644292   0.000000
    20  O    2.754462   3.189864   3.623840   2.288879   0.000000
    21  H    2.776105   3.925348   4.025101   2.791399   0.961129
    22  O    2.563034   4.016373   4.366759   3.791973   2.316445
    23  H    3.053155   2.713591   3.739899   2.962285   2.003573
    24  O    4.999626   7.243872   7.249220   6.886016   5.276549
    25  H    4.889268   7.262598   7.144503   7.000404   5.651732
    26  H    5.555188   7.525929   7.714626   7.310450   5.608294
    27  O    3.657475   5.701444   5.450043   4.513437   2.920154
    28  H    3.527352   5.803053   5.279480   4.522813   3.378834
    29  H    4.600042   6.456079   6.272952   5.200678   3.488661
    30  Cu   3.835824   6.126928   6.032914   5.405104   3.693103
    31  Cl   2.996446   5.878339   5.258848   5.220091   4.418129
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.422769   0.000000
    23  H    2.792881   1.961547   0.000000
    24  O    4.883375   3.339258   5.222601   0.000000
    25  H    5.289112   3.594518   5.477458   0.956538   0.000000
    26  H    5.334131   3.580431   5.297501   0.955504   1.547221
    27  O    1.989147   3.180474   4.424363   4.045904   4.514605
    28  H    2.446493   3.690547   4.929168   4.464810   4.774256
    29  H    2.577885   3.946078   5.084612   4.504333   5.090854
    30  Cu   3.088042   2.468101   4.310450   2.009833   2.549068
    31  Cl   3.859445   3.204431   4.941797   3.011007   2.756425
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.702355   0.000000
    28  H    5.233087   0.957952   0.000000
    29  H    5.102127   0.973397   1.563879   0.000000
    30  Cu   2.694223   2.040306   2.548771   2.586797   0.000000
    31  Cl   3.888747   3.028071   2.778245   3.857327   2.253097
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.13D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.098765   -0.580330    1.103724
      2          6           0       -3.422595   -1.011216   -0.330326
      3          7           0       -1.638764   -0.483867    1.321329
      4          1           0       -3.519625   -1.316070    1.776673
      5          1           0       -3.554723    0.379686    1.297369
      6          1           0       -1.256069   -1.419687    1.299232
      7          1           0       -1.496354   -0.180304    2.274758
      8          8           0       -3.255899    0.028485   -1.174015
      9          8           0       -2.602880   -2.110916   -0.647814
     10          1           0       -4.477024   -1.291068   -0.370883
     11          1           0       -3.018981   -2.667573   -1.302263
     12          6           0        2.636859   -0.700614    0.913120
     13          6           0        3.683081   -0.025840    0.008752
     14          7           0        4.676999   -1.046300   -0.410065
     15          1           0        4.194136    0.769497    0.529019
     16          1           0        3.205887    0.357707   -0.882207
     17          1           0        5.310952   -1.299882    0.340531
     18          1           0        5.242581   -0.709914   -1.181729
     19          1           0        4.200100   -1.892086   -0.713330
     20          8           0        2.174015   -1.878447    0.351452
     21          1           0        1.452530   -1.702306   -0.258632
     22          8           0        1.694079    0.229462    1.183497
     23          1           0        3.097175   -0.956012    1.871713
     24          8           0       -0.903214    2.328181    1.174194
     25          1           0       -0.437635    3.106704    0.870708
     26          1           0       -1.000210    2.392424    2.122589
     27          8           0       -0.200773   -0.958958   -1.077612
     28          1           0        0.022688   -0.700785   -1.972644
     29          1           0       -0.973590   -1.549497   -1.116585
     30         29           0       -0.485092    0.673287    0.113097
     31         17           0        0.692593    1.921798   -1.346602
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7110858      0.2963279      0.2611696
 Leave Link  202 at Thu Apr  1 07:08:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1675.9410898965 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2360
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.06%
 GePol: Cavity surface area                          =    312.064 Ang**2
 GePol: Cavity volume                                =    324.494 Ang**3
 Leave Link  301 at Thu Apr  1 07:08:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.72D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 07:08:20 2021, MaxMem=  4294967296 cpu:        14.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 07:08:20 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.006687   -0.000969    0.000902 Ang=   0.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41304797820    
 Leave Link  401 at Thu Apr  1 07:08:25 2021, MaxMem=  4294967296 cpu:        66.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16708800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   1577.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   1542    314.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2354.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.39D-11 for   2150   2083.
 E= -2823.63907674370    
 DIIS: error= 1.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.63907674370     IErMin= 1 ErrMin= 1.05D-03
 ErrMax= 1.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 5.98D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.455 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.97D-04 MaxDP=1.65D-02              OVMax= 9.68D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.97D-04    CP:  1.00D+00
 E= -2823.64126556979     Delta-E=       -0.002188826096 Rises=F Damp=F
 DIIS: error= 2.69D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64126556979     IErMin= 2 ErrMin= 2.69D-04
 ErrMax= 2.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 5.98D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03
 Coeff-Com: -0.125D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.125D+00 0.113D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=4.06D-05 MaxDP=1.70D-03 DE=-2.19D-03 OVMax= 5.01D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.94D-05    CP:  1.00D+00  1.09D+00
 E= -2823.64138498588     Delta-E=       -0.000119416093 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64138498588     IErMin= 3 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.35D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com: -0.740D-01 0.489D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.738D-01 0.488D+00 0.586D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=8.58D-04 DE=-1.19D-04 OVMax= 1.96D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  1.00D+00  1.10D+00  9.76D-01
 E= -2823.64141304194     Delta-E=       -0.000028056052 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64141304194     IErMin= 4 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.08D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.143D-01-0.165D+00 0.123D+00 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.143D-01-0.164D+00 0.123D+00 0.103D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=8.35D-06 MaxDP=7.44D-04 DE=-2.81D-05 OVMax= 2.80D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.26D-06    CP:  1.00D+00  1.10D+00  1.13D+00  1.29D+00
 E= -2823.64142909307     Delta-E=       -0.000016051134 Rises=F Damp=F
 DIIS: error= 7.69D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64142909307     IErMin= 5 ErrMin= 7.69D-05
 ErrMax= 7.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-06 BMatP= 1.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-01-0.181D+00-0.483D-01 0.527D+00 0.681D+00
 Coeff:      0.217D-01-0.181D+00-0.483D-01 0.527D+00 0.681D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.77D-06 MaxDP=4.36D-04 DE=-1.61D-05 OVMax= 1.55D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  1.00D+00  1.10D+00  1.20D+00  1.47D+00  1.35D+00
 E= -2823.64143495091     Delta-E=       -0.000005857843 Rises=F Damp=F
 DIIS: error= 5.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64143495091     IErMin= 6 ErrMin= 5.30D-05
 ErrMax= 5.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 8.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-02 0.457D-02-0.118D+00-0.436D+00 0.381D+00 0.116D+01
 Coeff:      0.324D-02 0.457D-02-0.118D+00-0.436D+00 0.381D+00 0.116D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.79D-06 MaxDP=6.46D-04 DE=-5.86D-06 OVMax= 2.33D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  1.00D+00  1.10D+00  1.27D+00  1.75D+00  2.07D+00
                    CP:  1.86D+00
 E= -2823.64143988984     Delta-E=       -0.000004938923 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64143988984     IErMin= 7 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 3.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-02 0.401D-01-0.393D-01-0.300D+00 0.245D-01 0.487D+00
 Coeff-Com:  0.790D+00
 Coeff:     -0.303D-02 0.401D-01-0.393D-01-0.300D+00 0.245D-01 0.487D+00
 Coeff:      0.790D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=2.44D-04 DE=-4.94D-06 OVMax= 6.84D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.10D+00  1.28D+00  1.83D+00  2.35D+00
                    CP:  2.11D+00  1.24D+00
 E= -2823.64144084438     Delta-E=       -0.000000954543 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64144084438     IErMin= 8 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 7.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.826D-02 0.115D-01 0.116D-01-0.614D-01-0.904D-01
 Coeff-Com:  0.183D+00 0.939D+00
 Coeff:     -0.114D-02 0.826D-02 0.115D-01 0.116D-01-0.614D-01-0.904D-01
 Coeff:      0.183D+00 0.939D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.61D-04 DE=-9.55D-07 OVMax= 5.55D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.46D-07    CP:  1.00D+00  1.10D+00  1.29D+00  1.85D+00  2.43D+00
                    CP:  2.23D+00  1.53D+00  1.69D+00
 E= -2823.64144137760     Delta-E=       -0.000000533223 Rises=F Damp=F
 DIIS: error= 2.02D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64144137760     IErMin= 9 ErrMin= 2.02D-05
 ErrMax= 2.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-02-0.147D-01 0.135D-01 0.110D+00-0.117D-01-0.172D+00
 Coeff-Com: -0.301D+00 0.301D-02 0.137D+01
 Coeff:      0.112D-02-0.147D-01 0.135D-01 0.110D+00-0.117D-01-0.172D+00
 Coeff:     -0.301D+00 0.301D-02 0.137D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=2.43D-04 DE=-5.33D-07 OVMax= 8.48D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  1.00D+00  1.10D+00  1.29D+00  1.87D+00  2.48D+00
                    CP:  2.38D+00  1.90D+00  2.75D+00  2.44D+00
 E= -2823.64144208735     Delta-E=       -0.000000709751 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64144208735     IErMin=10 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-02-0.114D-01-0.106D-01 0.115D-02 0.730D-01 0.711D-01
 Coeff-Com: -0.266D+00-0.104D+01 0.265D+00 0.192D+01
 Coeff:      0.142D-02-0.114D-01-0.106D-01 0.115D-02 0.730D-01 0.711D-01
 Coeff:     -0.266D+00-0.104D+01 0.265D+00 0.192D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=5.03D-04 DE=-7.10D-07 OVMax= 1.77D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  1.00D+00  1.10D+00  1.30D+00  1.91D+00  2.58D+00
                    CP:  2.59D+00  2.58D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2823.64144330844     Delta-E=       -0.000001221089 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64144330844     IErMin=11 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 1.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02 0.209D-01-0.194D-01-0.153D+00 0.300D-01 0.249D+00
 Coeff-Com:  0.352D+00-0.113D+00-0.171D+01 0.136D+00 0.221D+01
 Coeff:     -0.151D-02 0.209D-01-0.194D-01-0.153D+00 0.300D-01 0.249D+00
 Coeff:      0.352D+00-0.113D+00-0.171D+01 0.136D+00 0.221D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.35D-06 MaxDP=8.62D-04 DE=-1.22D-06 OVMax= 3.02D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  1.00D+00  1.10D+00  1.32D+00  1.97D+00  2.74D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00
 E= -2823.64144470185     Delta-E=       -0.000001393404 Rises=F Damp=F
 DIIS: error= 7.85D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64144470185     IErMin=12 ErrMin= 7.85D-06
 ErrMax= 7.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 9.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-03 0.700D-02-0.157D-02-0.252D-01-0.195D-01 0.311D-01
 Coeff-Com:  0.113D+00 0.254D+00-0.302D+00-0.509D+00 0.331D+00 0.112D+01
 Coeff:     -0.656D-03 0.700D-02-0.157D-02-0.252D-01-0.195D-01 0.311D-01
 Coeff:      0.113D+00 0.254D+00-0.302D+00-0.509D+00 0.331D+00 0.112D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=3.11D-04 DE=-1.39D-06 OVMax= 1.08D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  1.00D+00  1.10D+00  1.32D+00  1.99D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.45D+00
 E= -2823.64144502178     Delta-E=       -0.000000319934 Rises=F Damp=F
 DIIS: error= 7.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64144502178     IErMin=13 ErrMin= 7.40D-06
 ErrMax= 7.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 4.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-03-0.665D-02 0.721D-02 0.558D-01-0.157D-01-0.969D-01
 Coeff-Com: -0.118D+00 0.120D+00 0.637D+00-0.220D+00-0.816D+00 0.335D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.433D-03-0.665D-02 0.721D-02 0.558D-01-0.157D-01-0.969D-01
 Coeff:     -0.118D+00 0.120D+00 0.637D+00-0.220D+00-0.816D+00 0.335D+00
 Coeff:      0.112D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.93D-04 DE=-3.20D-07 OVMax= 6.66D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  1.00D+00  1.10D+00  1.33D+00  2.00D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  1.65D+00
 E= -2823.64144519785     Delta-E=       -0.000000176073 Rises=F Damp=F
 DIIS: error= 7.76D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64144519785     IErMin=13 ErrMin= 7.40D-06
 ErrMax= 7.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 3.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-03-0.789D-02 0.168D-02 0.239D-01 0.319D-01-0.346D-01
 Coeff-Com: -0.125D+00-0.311D+00 0.269D+00 0.626D+00-0.227D+00-0.150D+01
 Coeff-Com: -0.206D+00 0.245D+01
 Coeff:      0.756D-03-0.789D-02 0.168D-02 0.239D-01 0.319D-01-0.346D-01
 Coeff:     -0.125D+00-0.311D+00 0.269D+00 0.626D+00-0.227D+00-0.150D+01
 Coeff:     -0.206D+00 0.245D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=3.55D-04 DE=-1.76D-07 OVMax= 1.23D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  1.00D+00  1.10D+00  1.33D+00  2.02D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  2.80D+00  3.00D+00
 E= -2823.64144547753     Delta-E=       -0.000000279678 Rises=F Damp=F
 DIIS: error= 5.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64144547753     IErMin=15 ErrMin= 5.87D-06
 ErrMax= 5.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-03 0.774D-02-0.788D-02-0.623D-01 0.102D-01 0.124D+00
 Coeff-Com:  0.127D+00-0.132D+00-0.765D+00 0.238D+00 0.106D+01-0.506D+00
 Coeff-Com: -0.157D+01 0.130D+00 0.235D+01
 Coeff:     -0.480D-03 0.774D-02-0.788D-02-0.623D-01 0.102D-01 0.124D+00
 Coeff:      0.127D+00-0.132D+00-0.765D+00 0.238D+00 0.106D+01-0.506D+00
 Coeff:     -0.157D+01 0.130D+00 0.235D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=5.82D-04 DE=-2.80D-07 OVMax= 2.00D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  1.00D+00  1.10D+00  1.34D+00  2.05D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64144572308     Delta-E=       -0.000000245549 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64144572308     IErMin=16 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-03 0.419D-02-0.294D-02-0.241D-01-0.329D-02 0.439D-01
 Coeff-Com:  0.701D-01 0.323D-01-0.299D+00-0.877D-01 0.400D+00 0.202D+00
 Coeff-Com: -0.441D+00-0.562D+00 0.724D+00 0.944D+00
 Coeff:     -0.319D-03 0.419D-02-0.294D-02-0.241D-01-0.329D-02 0.439D-01
 Coeff:      0.701D-01 0.323D-01-0.299D+00-0.877D-01 0.400D+00 0.202D+00
 Coeff:     -0.441D+00-0.562D+00 0.724D+00 0.944D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.53D-04 DE=-2.46D-07 OVMax= 5.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.97D-07    CP:  1.00D+00  1.10D+00  1.34D+00  2.06D+00  2.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.30D+00
 E= -2823.64144574075     Delta-E=       -0.000000017670 Rises=F Damp=F
 DIIS: error= 4.39D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64144574075     IErMin=17 ErrMin= 4.39D-07
 ErrMax= 4.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04-0.174D-03 0.559D-03 0.470D-02-0.250D-02-0.119D-01
 Coeff-Com: -0.137D-02 0.377D-01 0.560D-01-0.821D-01-0.760D-01 0.172D+00
 Coeff-Com:  0.173D+00-0.231D+00-0.241D+00 0.360D+00 0.842D+00
 Coeff:     -0.109D-04-0.174D-03 0.559D-03 0.470D-02-0.250D-02-0.119D-01
 Coeff:     -0.137D-02 0.377D-01 0.560D-01-0.821D-01-0.760D-01 0.172D+00
 Coeff:      0.173D+00-0.231D+00-0.241D+00 0.360D+00 0.842D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=4.15D-05 DE=-1.77D-08 OVMax= 1.43D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.82D-08    CP:  1.00D+00  1.10D+00  1.34D+00  2.06D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.27D+00
 E= -2823.64144574201     Delta-E=       -0.000000001260 Rises=F Damp=F
 DIIS: error= 3.56D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64144574201     IErMin=18 ErrMin= 3.56D-07
 ErrMax= 3.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 5.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04-0.675D-03 0.571D-03 0.452D-02-0.922D-05-0.886D-02
 Coeff-Com: -0.109D-01 0.291D-02 0.557D-01-0.317D-02-0.763D-01 0.622D-02
 Coeff-Com:  0.103D+00 0.363D-01-0.157D+00-0.870D-01 0.176D+00 0.958D+00
 Coeff:      0.470D-04-0.675D-03 0.571D-03 0.452D-02-0.922D-05-0.886D-02
 Coeff:     -0.109D-01 0.291D-02 0.557D-01-0.317D-02-0.763D-01 0.622D-02
 Coeff:      0.103D+00 0.363D-01-0.157D+00-0.870D-01 0.176D+00 0.958D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.09D-08 MaxDP=8.26D-06 DE=-1.26D-09 OVMax= 2.83D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.10D+00  1.34D+00  2.06D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.32D+00  1.25D+00
 E= -2823.64144574214     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64144574214     IErMin=19 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 8.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.878D-05-0.660D-04 0.177D-04-0.283D-03 0.576D-03 0.815D-03
 Coeff-Com: -0.121D-02-0.649D-02-0.143D-02 0.152D-01 0.326D-03-0.314D-01
 Coeff-Com: -0.130D-01 0.514D-01 0.186D-01-0.986D-01-0.133D+00 0.232D+00
 Coeff-Com:  0.966D+00
 Coeff:      0.878D-05-0.660D-04 0.177D-04-0.283D-03 0.576D-03 0.815D-03
 Coeff:     -0.121D-02-0.649D-02-0.143D-02 0.152D-01 0.326D-03-0.314D-01
 Coeff:     -0.130D-01 0.514D-01 0.186D-01-0.986D-01-0.133D+00 0.232D+00
 Coeff:      0.966D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=9.28D-07 DE=-1.30D-10 OVMax= 3.31D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.10D+00  1.34D+00  2.06D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.33D+00  1.41D+00  1.36D+00
 E= -2823.64144574214     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.64144574214     IErMin=20 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.155D-03-0.128D-03-0.104D-02 0.614D-04 0.188D-02
 Coeff-Com:  0.249D-02-0.109D-02-0.112D-01 0.258D-03 0.162D-01 0.349D-04
 Coeff-Com: -0.224D-01-0.118D-01 0.370D-01 0.248D-01-0.418D-01-0.269D+00
 Coeff-Com:  0.226D-02 0.127D+01
 Coeff:     -0.109D-04 0.155D-03-0.128D-03-0.104D-02 0.614D-04 0.188D-02
 Coeff:      0.249D-02-0.109D-02-0.112D-01 0.258D-03 0.162D-01 0.349D-04
 Coeff:     -0.224D-01-0.118D-01 0.370D-01 0.248D-01-0.418D-01-0.269D+00
 Coeff:      0.226D-02 0.127D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.07D-06 DE= 2.73D-12 OVMax= 4.12D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64144574231     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 2.11D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64144574231     IErMin=20 ErrMin= 2.11D-07
 ErrMax= 2.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-04 0.839D-05 0.522D-03-0.295D-03-0.103D-02-0.381D-03
 Coeff-Com:  0.331D-02 0.521D-02-0.816D-02-0.521D-02 0.164D-01 0.134D-01
 Coeff-Com: -0.256D-01-0.201D-01 0.543D-01 0.844D-01-0.831D-01-0.570D+00
 Coeff-Com: -0.247D+00 0.178D+01
 Coeff:     -0.241D-04 0.839D-05 0.522D-03-0.295D-03-0.103D-02-0.381D-03
 Coeff:      0.331D-02 0.521D-02-0.816D-02-0.521D-02 0.164D-01 0.134D-01
 Coeff:     -0.256D-01-0.201D-01 0.543D-01 0.844D-01-0.831D-01-0.570D+00
 Coeff:     -0.247D+00 0.178D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=1.60D-06 DE=-1.70D-10 OVMax= 6.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00
 E= -2823.64144574236     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64144574236     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04 0.911D-04 0.283D-04-0.428D-03 0.463D-04 0.154D-02
 Coeff-Com:  0.631D-03-0.193D-02-0.207D-02 0.251D-02 0.810D-02 0.517D-03
 Coeff-Com: -0.159D-01-0.509D-02 0.302D-01 0.156D+00-0.884D-01-0.910D+00
 Coeff-Com:  0.236D+00 0.159D+01
 Coeff:      0.203D-04 0.911D-04 0.283D-04-0.428D-03 0.463D-04 0.154D-02
 Coeff:      0.631D-03-0.193D-02-0.207D-02 0.251D-02 0.810D-02 0.517D-03
 Coeff:     -0.159D-01-0.509D-02 0.302D-01 0.156D+00-0.884D-01-0.910D+00
 Coeff:      0.236D+00 0.159D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=1.80D-06 DE=-5.82D-11 OVMax= 7.51D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.04D-09    CP:  1.00D+00  2.11D+00
 E= -2823.64144574233     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 6.59D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2823.64144574236     IErMin=20 ErrMin= 6.59D-08
 ErrMax= 6.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 5.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-03 0.244D-03 0.459D-03 0.180D-03-0.174D-02-0.311D-02
 Coeff-Com:  0.499D-02 0.230D-02-0.993D-02-0.486D-02 0.169D-01 0.592D-02
 Coeff-Com: -0.381D-01-0.405D-01 0.133D+00 0.339D+00-0.258D+00-0.113D+01
 Coeff-Com:  0.758D+00 0.123D+01
 Coeff:     -0.260D-03 0.244D-03 0.459D-03 0.180D-03-0.174D-02-0.311D-02
 Coeff:      0.499D-02 0.230D-02-0.993D-02-0.486D-02 0.169D-01 0.592D-02
 Coeff:     -0.381D-01-0.405D-01 0.133D+00 0.339D+00-0.258D+00-0.113D+01
 Coeff:      0.758D+00 0.123D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=1.50D-06 DE= 3.18D-11 OVMax= 6.87D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.29D-09    CP:  1.00D+00  3.00D+00  1.81D+00
 E= -2823.64144574240     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64144574240     IErMin=20 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 2.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04 0.105D-03-0.276D-04-0.322D-03-0.267D-03 0.845D-03
 Coeff-Com:  0.131D-03-0.131D-02-0.142D-02 0.201D-02 0.298D-02-0.541D-02
 Coeff-Com: -0.107D-01-0.488D-02 0.727D-01 0.112D+00-0.227D+00-0.155D+00
 Coeff-Com:  0.199D+00 0.102D+01
 Coeff:     -0.335D-04 0.105D-03-0.276D-04-0.322D-03-0.267D-03 0.845D-03
 Coeff:      0.131D-03-0.131D-02-0.142D-02 0.201D-02 0.298D-02-0.541D-02
 Coeff:     -0.107D-01-0.488D-02 0.727D-01 0.112D+00-0.227D+00-0.155D+00
 Coeff:      0.199D+00 0.102D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.08D-09 MaxDP=3.28D-07 DE=-6.37D-11 OVMax= 2.03D-06

 Error on total polarization charges =  0.00912
 SCF Done:  E(UBHandHLYP) =  -2823.64144574     A.U. after   24 cycles
            NFock= 24  Conv=0.51D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819683732059D+03 PE=-1.002899485275D+04 EE= 2.709728585056D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7983
 Leave Link  502 at Thu Apr  1 07:14:12 2021, MaxMem=  4294967296 cpu:      5525.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40618269D+02


 **** Warning!!: The largest beta MO coefficient is  0.44765818D+02

 Leave Link  801 at Thu Apr  1 07:14:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 07:14:16 2021, MaxMem=  4294967296 cpu:        52.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 07:14:17 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     239
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 07:21:00 2021, MaxMem=  4294967296 cpu:      6358.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.67D+01 1.99D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.48D+00 4.70D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.07D-01 7.24D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.84D-03 5.96D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.08D-05 4.24D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.09D-07 4.16D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.71D-09 4.16D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.91D-11 3.98D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.10D-13 3.70D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 3.94D-15 2.83D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 5.87D-15 6.00D-09.
      3 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 6.95D-16 1.88D-09.
      3 vectors produced by pass 12 Test12= 6.09D-14 1.04D-09 XBig12= 3.02D-15 3.78D-09.
      2 vectors produced by pass 13 Test12= 6.09D-14 1.04D-09 XBig12= 1.04D-15 2.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.66D-15
 Solved reduced A of dimension   715 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 07:55:16 2021, MaxMem=  4294967296 cpu:     32591.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     239
 Leave Link  701 at Thu Apr  1 07:55:38 2021, MaxMem=  4294967296 cpu:       316.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 07:55:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 08:00:48 2021, MaxMem=  4294967296 cpu:      4910.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.09236298D+00-3.18708316D+00 2.12494292D+00
 Polarizability= 1.52709400D+02 3.08231654D+00 1.46043361D+02
                -7.24572077D+00-6.68777633D+00 1.42530137D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008871   -0.000030219    0.000003849
      2        6           0.000012362   -0.000145175   -0.000060393
      3        7           0.000069759    0.000008373    0.000016323
      4        1          -0.000022969    0.000000708    0.000022468
      5        1           0.000032293    0.000012312   -0.000011163
      6        1           0.000017711   -0.000019186    0.000044533
      7        1          -0.000022953    0.000065904   -0.000047758
      8        8           0.000016447    0.000054931    0.000174088
      9        8           0.000009692    0.000036972    0.000006727
     10        1          -0.000012788   -0.000023582   -0.000014293
     11        1          -0.000008062   -0.000006602   -0.000001095
     12        6          -0.000019996    0.000034384    0.000048118
     13        6          -0.000005293   -0.000000955    0.000083671
     14        7           0.000014840    0.000001013    0.000029021
     15        1           0.000004633    0.000011330   -0.000016217
     16        1          -0.000014888   -0.000006123   -0.000013575
     17        1           0.000009926    0.000036073   -0.000061847
     18        1           0.000046546    0.000052312   -0.000046119
     19        1           0.000016490   -0.000022687    0.000009948
     20        8          -0.000070027   -0.000029092    0.000018179
     21        1           0.000041223    0.000087400   -0.000047319
     22        8          -0.000047532   -0.000027053   -0.000037448
     23        1           0.000007093   -0.000033126    0.000011430
     24        8           0.000005724   -0.000069627    0.000050995
     25        1          -0.000021306    0.000017630   -0.000050544
     26        1           0.000004200   -0.000008943    0.000027758
     27        8          -0.000076825   -0.000050777   -0.000066360
     28        1           0.000007188   -0.000030031   -0.000001741
     29        1           0.000021978    0.000020762    0.000014075
     30       29          -0.000028914    0.000085530   -0.000093449
     31       17           0.000004576   -0.000022456    0.000008138
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000174088 RMS     0.000043105
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 08:00:48 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000400477 RMS     0.000070687
 Search for a local minimum.
 Step number  16 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70687D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.24D-05 DEPred=-7.85D-05 R= 9.22D-01
 TightC=F SS=  1.41D+00  RLast= 1.88D-01 DXNew= 3.0000D-01 5.6492D-01
 Trust test= 9.22D-01 RLast= 1.88D-01 DXMaxT set to 3.00D-01
 ITU=  1  0 -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---    0.00037   0.00068   0.00144   0.00308   0.00314
     Eigenvalues ---    0.00348   0.00406   0.00506   0.00610   0.00716
     Eigenvalues ---    0.00787   0.00936   0.01474   0.01882   0.02405
     Eigenvalues ---    0.02780   0.02854   0.03600   0.03806   0.04001
     Eigenvalues ---    0.04127   0.04213   0.04369   0.04558   0.04847
     Eigenvalues ---    0.05173   0.05227   0.05375   0.05434   0.05594
     Eigenvalues ---    0.05698   0.05991   0.06649   0.07111   0.07443
     Eigenvalues ---    0.07703   0.07783   0.08833   0.09378   0.10002
     Eigenvalues ---    0.10069   0.10526   0.10786   0.10878   0.12050
     Eigenvalues ---    0.12306   0.12874   0.13345   0.13806   0.14804
     Eigenvalues ---    0.15438   0.16748   0.17010   0.17503   0.19988
     Eigenvalues ---    0.21884   0.22910   0.23018   0.25647   0.26747
     Eigenvalues ---    0.31471   0.31829   0.31926   0.32678   0.33334
     Eigenvalues ---    0.34748   0.36364   0.36837   0.36981   0.37173
     Eigenvalues ---    0.37527   0.37786   0.44372   0.44891   0.45161
     Eigenvalues ---    0.45922   0.46514   0.46756   0.46971   0.47183
     Eigenvalues ---    0.49907   0.55628   0.56193   0.56454   0.56664
     Eigenvalues ---    0.69501   0.70799
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15
 RFO step:  Lambda=-1.97453034D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  7.24D-05 SmlDif=  1.00D-05
 RMS Error=  0.2680201990D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93260    0.06740
 Iteration  1 RMS(Cart)=  0.00778505 RMS(Int)=  0.00005913
 Iteration  2 RMS(Cart)=  0.00011426 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000089
 ITry= 1 IFail=0 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89506  -0.00007  -0.00005   0.00031   0.00026   2.89532
    R2        2.79543  -0.00003   0.00000  -0.00002  -0.00002   2.79541
    R3        2.04518   0.00001   0.00000   0.00004   0.00005   2.04523
    R4        2.04145   0.00000  -0.00001   0.00001   0.00000   2.04145
    R5        2.54978  -0.00004   0.00007  -0.00002   0.00005   2.54983
    R6        2.66047  -0.00003  -0.00005  -0.00015  -0.00020   2.66027
    R7        2.06299   0.00002  -0.00009  -0.00004  -0.00012   2.06287
    R8        1.91106   0.00001  -0.00002  -0.00002  -0.00004   1.91102
    R9        1.90989  -0.00004  -0.00001  -0.00008  -0.00009   1.90980
   R10        3.84028  -0.00002   0.00016   0.00057   0.00072   3.84100
   R11        1.80398   0.00001   0.00001  -0.00001   0.00000   1.80398
   R12        2.90783   0.00004  -0.00004   0.00019   0.00016   2.90799
   R13        2.61643   0.00000   0.00002  -0.00007  -0.00005   2.61638
   R14        2.55426   0.00000  -0.00004   0.00006   0.00002   2.55428
   R15        2.06665   0.00003   0.00003   0.00001   0.00004   2.06669
   R16        2.80586   0.00006   0.00003   0.00006   0.00009   2.80595
   R17        2.03917   0.00000   0.00000  -0.00002  -0.00002   2.03915
   R18        2.04286   0.00001  -0.00001   0.00011   0.00009   2.04295
   R19        1.91748  -0.00004  -0.00001  -0.00009  -0.00010   1.91738
   R20        1.91647   0.00007   0.00001   0.00012   0.00013   1.91661
   R21        1.92229   0.00001   0.00000   0.00003   0.00003   1.92232
   R22        1.81627   0.00002  -0.00001  -0.00001  -0.00001   1.81626
   R23        3.75894  -0.00001   0.00063   0.00427   0.00490   3.76384
   R24        1.80760   0.00002  -0.00001   0.00011   0.00010   1.80769
   R25        1.80564   0.00003  -0.00001   0.00011   0.00010   1.80574
   R26        3.79803  -0.00003  -0.00019   0.00090   0.00071   3.79875
   R27        1.81027  -0.00001   0.00000  -0.00007  -0.00008   1.81019
   R28        1.83945  -0.00003  -0.00001  -0.00002  -0.00003   1.83942
   R29        3.85562   0.00004   0.00007  -0.00073  -0.00066   3.85496
   R30        4.25774  -0.00001   0.00001  -0.00076  -0.00075   4.25698
    A1        1.94406  -0.00007  -0.00030   0.00049   0.00019   1.94426
    A2        1.88456   0.00007   0.00011   0.00038   0.00049   1.88505
    A3        1.90553  -0.00002   0.00000  -0.00031  -0.00031   1.90522
    A4        1.91417   0.00002   0.00024   0.00003   0.00026   1.91443
    A5        1.90949   0.00001  -0.00008  -0.00053  -0.00062   1.90887
    A6        1.90555  -0.00001   0.00004  -0.00006  -0.00001   1.90554
    A7        1.92034  -0.00028  -0.00098  -0.00143  -0.00240   1.91794
    A8        1.88359   0.00010   0.00010   0.00050   0.00060   1.88418
    A9        1.88708   0.00006   0.00021   0.00049   0.00070   1.88778
   A10        1.97029   0.00008  -0.00009   0.00043   0.00034   1.97063
   A11        1.86882   0.00006   0.00071   0.00031   0.00102   1.86984
   A12        1.93238  -0.00003   0.00004  -0.00032  -0.00028   1.93210
   A13        1.88592   0.00001   0.00007   0.00012   0.00018   1.88610
   A14        1.87279  -0.00003   0.00015  -0.00097  -0.00082   1.87197
   A15        2.10595   0.00004  -0.00026   0.00192   0.00166   2.10761
   A16        1.81856   0.00001   0.00002   0.00037   0.00039   1.81895
   A17        1.87454  -0.00002  -0.00003   0.00124   0.00120   1.87575
   A18        1.88584  -0.00002   0.00009  -0.00284  -0.00276   1.88308
   A19        1.93509  -0.00002  -0.00005  -0.00007  -0.00012   1.93498
   A20        1.94112   0.00018  -0.00004   0.00044   0.00040   1.94151
   A21        1.86508  -0.00002   0.00003  -0.00086  -0.00083   1.86425
   A22        1.90857  -0.00001   0.00001   0.00042   0.00043   1.90900
   A23        2.01899  -0.00013   0.00005  -0.00043  -0.00038   2.01861
   A24        1.87299  -0.00005   0.00002   0.00003   0.00005   1.87304
   A25        1.85349   0.00003  -0.00007   0.00046   0.00039   1.85388
   A26        1.89603   0.00019   0.00007   0.00078   0.00085   1.89688
   A27        1.94105  -0.00003   0.00001  -0.00005  -0.00003   1.94102
   A28        1.91755  -0.00007  -0.00009  -0.00037  -0.00046   1.91708
   A29        1.90236  -0.00008  -0.00002  -0.00011  -0.00013   1.90223
   A30        1.88268  -0.00004   0.00000  -0.00019  -0.00020   1.88249
   A31        1.92295   0.00003   0.00002  -0.00005  -0.00002   1.92293
   A32        1.96202   0.00003   0.00006   0.00007   0.00012   1.96215
   A33        1.93904  -0.00002  -0.00005  -0.00016  -0.00021   1.93883
   A34        1.91953   0.00003   0.00004   0.00030   0.00035   1.91987
   A35        1.87268  -0.00002  -0.00002  -0.00017  -0.00019   1.87249
   A36        1.88142  -0.00002   0.00000   0.00002   0.00002   1.88144
   A37        1.88641   0.00000  -0.00004  -0.00007  -0.00010   1.88631
   A38        1.93108  -0.00002   0.00007  -0.00014  -0.00007   1.93101
   A39        2.83629  -0.00019   0.00011  -0.00223  -0.00212   2.83417
   A40        1.88557   0.00002   0.00011  -0.00067  -0.00056   1.88501
   A41        1.98384  -0.00002   0.00033  -0.00293  -0.00260   1.98124
   A42        2.21493   0.00001   0.00070  -0.00182  -0.00112   2.21381
   A43        1.86660   0.00011  -0.00028  -0.00032  -0.00060   1.86601
   A44        2.03718  -0.00002   0.00041   0.00133   0.00175   2.03892
   A45        1.74620  -0.00018   0.00015  -0.00236  -0.00220   1.74400
   A46        1.88735  -0.00002  -0.00004   0.00031   0.00027   1.88762
   A47        1.94139  -0.00004   0.00009   0.00184   0.00193   1.94331
   A48        1.98021   0.00013  -0.00032  -0.00080  -0.00112   1.97910
   A49        1.60766  -0.00008   0.00013  -0.00291  -0.00278   1.60489
   A50        1.54135   0.00009  -0.00004   0.00101   0.00097   1.54232
   A51        1.56531   0.00005   0.00000   0.00119   0.00118   1.56649
   A52        1.56317  -0.00005   0.00002   0.00083   0.00084   1.56402
   A53        3.10452   0.00004  -0.00002   0.00184   0.00181   3.10633
   A54        3.12848   0.00000   0.00001   0.00202   0.00203   3.13051
   A55        3.08052   0.00007   0.00140   0.00106   0.00246   3.08297
   A56        3.23212  -0.00003   0.00044  -0.00024   0.00020   3.23232
    D1       -1.33417  -0.00001   0.00264  -0.00486  -0.00222  -1.33638
    D2        0.82257  -0.00001   0.00199  -0.00490  -0.00291   0.81965
    D3        2.91355   0.00005   0.00222  -0.00473  -0.00252   2.91103
    D4        2.84629  -0.00003   0.00247  -0.00544  -0.00298   2.84332
    D5       -1.28016  -0.00004   0.00181  -0.00548  -0.00367  -1.28383
    D6        0.81082   0.00002   0.00204  -0.00531  -0.00328   0.80755
    D7        0.77648  -0.00005   0.00235  -0.00542  -0.00307   0.77341
    D8        2.93322  -0.00005   0.00170  -0.00546  -0.00377   2.92945
    D9       -1.25899   0.00000   0.00192  -0.00529  -0.00337  -1.26236
   D10       -1.20852  -0.00007  -0.00171  -0.00196  -0.00367  -1.21219
   D11        3.12302  -0.00008  -0.00184  -0.00198  -0.00382   3.11920
   D12        0.95544  -0.00006  -0.00190   0.00141  -0.00049   0.95496
   D13        0.87671  -0.00002  -0.00161  -0.00115  -0.00277   0.87394
   D14       -1.07495  -0.00002  -0.00174  -0.00117  -0.00291  -1.07786
   D15        3.04066  -0.00001  -0.00180   0.00222   0.00042   3.04109
   D16        2.96634   0.00000  -0.00147  -0.00153  -0.00300   2.96334
   D17        1.01469  -0.00001  -0.00159  -0.00155  -0.00314   1.01154
   D18       -1.15289   0.00000  -0.00165   0.00184   0.00019  -1.15270
   D19        2.66075   0.00011   0.00003  -0.00060  -0.00057   2.66018
   D20       -1.49629  -0.00011  -0.00119  -0.00177  -0.00296  -1.49925
   D21        0.59861   0.00000  -0.00031  -0.00131  -0.00162   0.59699
   D22        1.46267   0.00000  -0.00084   0.00187   0.00103   1.46370
   D23       -1.58770  -0.00003  -0.00041   0.00149   0.00108  -1.58662
   D24       -2.65119   0.00003  -0.00097   0.00469   0.00372  -2.64748
   D25        0.58162  -0.00001  -0.00054   0.00431   0.00377   0.58539
   D26       -0.69875   0.00002  -0.00093   0.00438   0.00345  -0.69530
   D27        2.53406  -0.00001  -0.00050   0.00400   0.00350   2.53756
   D28       -0.83794  -0.00005  -0.00066  -0.00006  -0.00072  -0.83865
   D29       -2.93163  -0.00005  -0.00070  -0.00039  -0.00109  -2.93272
   D30        1.21782  -0.00003  -0.00067  -0.00005  -0.00072   1.21710
   D31       -3.05649   0.00001  -0.00072   0.00081   0.00009  -3.05640
   D32        1.13300   0.00000  -0.00076   0.00048  -0.00028   1.13272
   D33       -1.00074   0.00003  -0.00073   0.00082   0.00009  -1.00065
   D34        1.22753  -0.00001  -0.00066   0.00052  -0.00014   1.22739
   D35       -0.86616  -0.00002  -0.00069   0.00018  -0.00051  -0.86668
   D36       -2.99990   0.00001  -0.00067   0.00053  -0.00015  -3.00004
   D37       -1.48974   0.00001  -0.00095   0.00312   0.00217  -1.48757
   D38        0.64193   0.00003  -0.00090   0.00199   0.00109   0.64301
   D39        2.70667  -0.00005  -0.00095   0.00233   0.00138   2.70805
   D40       -1.29161  -0.00003  -0.00015  -0.00236  -0.00251  -1.29412
   D41        2.89269  -0.00001  -0.00013  -0.00207  -0.00220   2.89048
   D42        0.80486  -0.00002  -0.00008  -0.00209  -0.00217   0.80269
   D43        0.82600   0.00000  -0.00009  -0.00201  -0.00211   0.82389
   D44       -1.27290   0.00002  -0.00008  -0.00172  -0.00180  -1.27470
   D45        2.92246   0.00001  -0.00003  -0.00174  -0.00176   2.92070
   D46        2.91380  -0.00003  -0.00008  -0.00224  -0.00232   2.91148
   D47        0.81491   0.00000  -0.00006  -0.00195  -0.00201   0.81289
   D48       -1.27292  -0.00002  -0.00001  -0.00197  -0.00197  -1.27490
   D49       -0.73181   0.00040   0.00408  -0.03059  -0.02651  -0.75832
   D50        2.28953   0.00012  -0.00340   0.03538   0.03198   2.32151
   D51       -1.87863   0.00017  -0.00340   0.03641   0.03302  -1.84561
   D52        0.26479   0.00020  -0.00346   0.03446   0.03100   0.29578
   D53        3.08098  -0.00001  -0.00154   0.01789   0.01635   3.09733
   D54       -0.12481   0.00007  -0.00017   0.01912   0.01896  -0.10585
   D55        0.65931  -0.00003  -0.00343   0.02679   0.02337   0.68268
   D56       -2.54648   0.00005  -0.00205   0.02802   0.02598  -2.52050
   D57       -1.59052   0.00014   0.00119  -0.00236  -0.00117  -1.59169
   D58        1.61215   0.00006  -0.00021  -0.00342  -0.00363   1.60852
   D59        2.72507   0.00012   0.00140  -0.00149  -0.00009   2.72498
   D60       -0.35545   0.00004   0.00000  -0.00255  -0.00254  -0.35800
   D61        0.59253   0.00007   0.00163  -0.00271  -0.00108   0.59145
   D62       -2.48799   0.00000   0.00023  -0.00376  -0.00354  -2.49152
         Item               Value     Threshold  Converged?
 Maximum Force            0.000400     0.000450     YES
 RMS     Force            0.000071     0.000300     YES
 Maximum Displacement     0.041617     0.001800     NO 
 RMS     Displacement     0.007773     0.001200     NO 
 Predicted change in Energy=-5.086754D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 08:00:49 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.072918   -0.767739    1.044704
      2          6           0       -3.387682   -1.059498   -0.426093
      3          7           0       -1.615731   -0.653874    1.272468
      4          1           0       -3.472704   -1.578662    1.639620
      5          1           0       -3.553978    0.155278    1.333928
      6          1           0       -1.207918   -1.572321    1.159298
      7          1           0       -1.480991   -0.441344    2.251263
      8          8           0       -3.252988    0.066962   -1.156568
      9          8           0       -2.536586   -2.095662   -0.854780
     10          1           0       -4.433306   -1.365114   -0.496145
     11          1           0       -2.938264   -2.594758   -1.562499
     12          6           0        2.658894   -0.720294    0.866349
     13          6           0        3.692496    0.073930    0.048478
     14          7           0        4.716348   -0.869135   -0.468354
     15          1           0        4.178749    0.822258    0.655074
     16          1           0        3.210373    0.537863   -0.800675
     17          1           0        5.353901   -1.183180    0.255791
     18          1           0        5.275772   -0.437554   -1.195975
     19          1           0        4.264857   -1.690887   -0.862905
     20          8           0        2.229947   -1.842528    0.178227
     21          1           0        1.508912   -1.619898   -0.417004
     22          8           0        1.690590    0.151839    1.225208
     23          1           0        3.119507   -1.065028    1.796433
     24          8           0       -0.955821    2.173574    1.416973
     25          1           0       -0.521683    2.994301    1.186770
     26          1           0       -1.036375    2.138851    2.368493
     27          8           0       -0.167338   -0.843167   -1.161246
     28          1           0        0.048594   -0.490387   -2.025256
     29          1           0       -0.924656   -1.446539   -1.260660
     30         29           0       -0.493215    0.649867    0.190082
     31         17           0        0.654329    2.071878   -1.127369
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532137   0.000000
     3  N    1.479268   2.487860   0.000000
     4  H    1.082290   2.131649   2.106747   0.000000
     5  H    1.080291   2.144996   2.101262   1.762555   0.000000
     6  H    2.034381   2.743687   1.011269   2.315168   2.918748
     7  H    2.023993   3.344521   1.010625   2.373714   2.344085
     8  O    2.361091   1.349314   3.016693   3.251926   2.510173
     9  O    2.378881   1.407755   2.729820   2.713971   3.300343
    10  H    2.140497   1.091622   3.401850   2.351563   2.536528
    11  H    3.186477   1.962248   3.681462   3.401712   4.041175
    12  C    5.734782   6.192459   4.294388   6.239490   6.291664
    13  C    6.889970   7.186013   5.495919   7.523488   7.360053
    14  N    7.935508   8.106376   6.570543   8.485727   8.526191
    15  H    7.434149   7.871518   6.011334   8.079510   7.791070
    16  H    6.677556   6.798985   5.386041   7.422819   7.103474
    17  H    8.473857   8.769010   7.063255   8.943173   9.072164
    18  H    8.650450   8.719803   7.323444   9.267069   9.204149
    19  H    7.637677   7.690956   6.341651   8.132962   8.328780
    20  O    5.479628   5.704041   4.171271   5.892836   6.227412
    21  H    4.884253   4.928566   3.681157   5.389611   5.643569
    22  O    4.854813   5.475671   3.403405   5.461316   5.245696
    23  H    6.244966   6.876275   4.781848   6.614050   6.799887
    24  O    3.643076   4.445626   2.907030   4.523665   3.291024
    25  H    4.547738   5.220015   3.809654   5.461281   4.156504
    26  H    3.787900   4.854667   3.055525   4.504094   3.367969
    27  O    3.648876   3.310266   2.838422   4.394456   4.323438
    28  H    4.386960   3.832649   3.697525   5.197615   4.967850
    29  H    3.223431   2.629221   2.742744   3.862853   4.026294
    30  Cu   3.065102   3.417534   2.032571   3.993101   3.304735
    31  Cl   5.164658   5.160926   4.282770   6.165636   5.238434
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595640   0.000000
     8  O    3.497542   3.874489   0.000000
     9  O    2.468959   3.674038   2.298097   0.000000
    10  H    3.631329   4.137362   1.969810   2.063944   0.000000
    11  H    3.383438   4.615801   2.710827   0.954624   2.210042
    12  C    3.970391   4.374294   6.297803   5.643309   7.250620
    13  C    5.287544   5.646480   7.049251   6.657662   8.270194
    14  N    6.183903   6.781323   8.053586   7.366054   9.163130
    15  H    5.916455   6.014746   7.686562   7.475937   8.959765
    16  H    5.274056   5.681731   6.490258   6.321861   7.882886
    17  H    6.635151   7.158770   8.811139   8.020336   9.817736
    18  H    6.990941   7.585336   8.543761   7.993665   9.778360
    19  H    5.835635   6.653884   7.726207   6.813482   8.711985
    20  O    3.585307   4.475696   5.957383   4.883750   6.714286
    21  H    3.141363   4.177099   5.105698   4.096835   5.948204
    22  O    3.373192   3.385791   5.488081   5.219831   6.539595
    23  H    4.403396   4.664808   7.114093   6.331076   7.898794
    24  O    3.763201   2.794573   4.042018   5.087835   5.317447
    25  H    4.617977   3.722509   4.639028   5.842558   6.094054
    26  H    3.906965   2.620846   4.651038   5.529125   5.658892
    27  O    2.645638   3.678636   3.217078   2.697406   4.348939
    28  H    3.590375   4.542098   3.459148   3.260380   4.815679
    29  H    2.439725   3.695069   2.778966   1.784494   3.591900
    30  Cu   2.527509   2.532768   3.125635   3.578412   4.478323
    31  Cl   4.687963   4.721338   4.391773   5.255915   6.172147
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.382876   0.000000
    13  C    7.326945   1.538842   0.000000
    14  N    7.922627   2.456970   1.484843   0.000000
    15  H    8.200335   2.175790   1.079071   2.100455   0.000000
    16  H    6.942581   2.160106   1.081082   2.087592   1.771393
    17  H    8.605739   2.801804   2.093698   1.014635   2.358429
    18  H    8.500486   3.343826   2.077750   1.014224   2.493384
    19  H    7.293241   2.551761   2.067074   1.017248   2.937273
    20  O    5.505123   1.384527   2.414268   2.747318   3.335610
    21  H    4.694666   1.943898   2.802456   3.294530   3.773791
    22  O    6.061468   1.351669   2.323443   3.614658   2.639214
    23  H    7.093595   1.093646   2.163535   2.778045   2.446741
    24  O    5.961906   4.663027   5.280921   6.707163   5.363800
    25  H    6.681012   4.900710   5.252007   6.715842   5.205241
    26  H    6.440259   4.907765   5.657612   7.084454   5.645063
    27  O    3.302590   3.480493   4.147628   4.932664   4.996112
    28  H    3.682912   3.902295   4.230466   4.935111   5.095624
    29  H    2.337548   4.230063   5.034258   5.725563   5.904423
    30  Cu   4.424635   3.502923   4.227520   5.466301   4.698210
    31  Cl   5.905384   3.973590   3.821632   5.058049   4.142486
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.944966   0.000000
    18  H    2.318097   1.633918   0.000000
    19  H    2.466402   1.641726   1.644303   0.000000
    20  O    2.754223   3.193720   3.624836   2.290810   0.000000
    21  H    2.774546   3.927762   4.024173   2.792686   0.961122
    22  O    2.561826   4.017698   4.366124   3.792454   2.316155
    23  H    3.053274   2.716625   3.741351   2.962364   2.003600
    24  O    4.995066   7.240768   7.244186   6.883849   5.273772
    25  H    4.890017   7.269151   7.146019   7.004507   5.655398
    26  H    5.535490   7.505666   7.693275   7.294647   5.596203
    27  O    3.666905   5.710314   5.458313   4.522388   2.922309
    28  H    3.543126   5.816306   5.292815   4.535320   3.382591
    29  H    4.609545   6.464461   6.282320   5.210466   3.489802
    30  Cu   3.835454   6.128062   6.031985   5.406215   3.691582
    31  Cl   2.998882   5.881710   5.259248   5.221519   4.416982
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.422585   0.000000
    23  H    2.793062   1.961853   0.000000
    24  O    4.881476   3.335817   5.219274   0.000000
    25  H    5.290202   3.602113   5.487085   0.956589   0.000000
    26  H    5.325943   3.562534   5.278583   0.955554   1.546988
    27  O    1.991739   3.183881   4.427238   4.045942   4.512748
    28  H    2.448428   3.697853   4.936195   4.467044   4.773403
    29  H    2.581485   3.946373   5.083957   4.502878   5.086586
    30  Cu   3.086891   2.467493   4.309639   2.010211   2.547659
    31  Cl   3.855404   3.208583   4.946301   3.012740   2.754833
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.701777   0.000000
    28  H    5.234031   0.957911   0.000000
    29  H    5.102769   0.973381   1.563985   0.000000
    30  Cu   2.693988   2.039959   2.549796   2.585674   0.000000
    31  Cl   3.883814   3.028824   2.781784   3.858785   2.252698
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.71D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.095871   -0.583112    1.107716
      2          6           0       -3.425863   -1.010157   -0.326223
      3          7           0       -1.635018   -0.486625    1.319449
      4          1           0       -3.513994   -1.320221    1.780913
      5          1           0       -3.550732    0.376594    1.305444
      6          1           0       -1.252348   -1.422418    1.296643
      7          1           0       -1.489628   -0.182146    2.272086
      8          8           0       -3.265050    0.034583   -1.164856
      9          8           0       -2.604830   -2.106169   -0.652468
     10          1           0       -4.479588   -1.292900   -0.363085
     11          1           0       -3.023277   -2.661731   -1.306350
     12          6           0        2.634180   -0.708051    0.911174
     13          6           0        3.684291   -0.026667    0.016178
     14          7           0        4.680037   -1.043433   -0.407419
     15          1           0        4.193385    0.764547    0.544572
     16          1           0        3.210294    0.363934   -0.873482
     17          1           0        5.312746   -1.301473    0.342633
     18          1           0        5.246972   -0.701086   -1.175556
     19          1           0        4.204836   -1.887674   -0.717635
     20          8           0        2.172013   -1.880804    0.338488
     21          1           0        1.454089   -1.698712   -0.274033
     22          8           0        1.691261    0.221053    1.184449
     23          1           0        3.090261   -0.971503    1.869634
     24          8           0       -0.899457    2.322444    1.181965
     25          1           0       -0.444853    3.104410    0.870636
     26          1           0       -0.975995    2.384079    2.132453
     27          8           0       -0.204744   -0.954404   -1.087238
     28          1           0        0.016027   -0.694659   -1.982440
     29          1           0       -0.978333   -1.544011   -1.124594
     30         29           0       -0.483848    0.673068    0.110622
     31         17           0        0.694271    1.926513   -1.343875
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7112436      0.2961536      0.2610647
 Leave Link  202 at Thu Apr  1 08:00:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1675.7631904029 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2369
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    312.028 Ang**2
 GePol: Cavity volume                                =    324.591 Ang**3
 Leave Link  301 at Thu Apr  1 08:00:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.73D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   487   487   487   487   487 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 08:00:50 2021, MaxMem=  4294967296 cpu:        20.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 08:00:51 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001499   -0.000227    0.000244 Ang=  -0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2824.41306531978    
 Leave Link  401 at Thu Apr  1 08:00:56 2021, MaxMem=  4294967296 cpu:        71.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16836483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    419.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.31D-15 for   1084    271.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    443.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.57D-11 for   1665   1659.
 E= -2823.64125946693    
 DIIS: error= 2.99D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.64125946693     IErMin= 1 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 5.70D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=7.22D-05 MaxDP=4.70D-03              OVMax= 3.53D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.20D-05    CP:  1.00D+00
 E= -2823.64144252080     Delta-E=       -0.000183053865 Rises=F Damp=F
 DIIS: error= 6.57D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64144252080     IErMin= 2 ErrMin= 6.57D-05
 ErrMax= 6.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 5.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.231 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=6.88D-04 DE=-1.83D-04 OVMax= 9.37D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.85D-06    CP:  9.99D-01  1.09D+00
 E= -2823.64144878841     Delta-E=       -0.000006267618 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64144878841     IErMin= 3 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 1.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-01 0.459D+00 0.603D+00
 Coeff:     -0.620D-01 0.459D+00 0.603D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=1.43D-04 DE=-6.27D-06 OVMax= 2.30D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  9.99D-01  1.10D+00  9.76D-01
 E= -2823.64144965813     Delta-E=       -0.000000869719 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64144965813     IErMin= 4 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-07 BMatP= 4.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-02-0.649D-01 0.203D+00 0.859D+00
 Coeff:      0.319D-02-0.649D-01 0.203D+00 0.859D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=4.65D-05 DE=-8.70D-07 OVMax= 2.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.81D-07    CP:  9.99D-01  1.10D+00  1.05D+00  1.02D+00
 E= -2823.64144986580     Delta-E=       -0.000000207666 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64144986580     IErMin= 5 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 5.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-02-0.592D-01 0.796D-01 0.457D+00 0.518D+00
 Coeff:      0.490D-02-0.592D-01 0.796D-01 0.457D+00 0.518D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=2.21D-05 DE=-2.08D-07 OVMax= 1.41D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  9.99D-01  1.10D+00  1.06D+00  1.05D+00  1.18D+00
 E= -2823.64144993123     Delta-E=       -0.000000065435 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64144993123     IErMin= 6 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-03-0.409D-02-0.305D-01-0.846D-01 0.199D+00 0.919D+00
 Coeff:      0.958D-03-0.409D-02-0.305D-01-0.846D-01 0.199D+00 0.919D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=4.11D-05 DE=-6.54D-08 OVMax= 2.61D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  9.99D-01  1.10D+00  1.07D+00  1.11D+00  1.58D+00
                    CP:  2.14D+00
 E= -2823.64145003217     Delta-E=       -0.000000100936 Rises=F Damp=F
 DIIS: error= 9.62D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64145003217     IErMin= 7 ErrMin= 9.62D-06
 ErrMax= 9.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 5.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-02 0.443D-01-0.576D-01-0.347D+00-0.417D+00 0.840D-02
 Coeff-Com:  0.177D+01
 Coeff:     -0.358D-02 0.443D-01-0.576D-01-0.347D+00-0.417D+00 0.840D-02
 Coeff:      0.177D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=9.41D-05 DE=-1.01D-07 OVMax= 5.91D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.49D-07    CP:  9.99D-01  1.10D+00  1.08D+00  1.22D+00  2.47D+00
                    CP:  3.00D+00  2.82D+00
 E= -2823.64145022186     Delta-E=       -0.000000189695 Rises=F Damp=F
 DIIS: error= 6.54D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64145022186     IErMin= 8 ErrMin= 6.54D-06
 ErrMax= 6.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 3.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-02 0.267D-01 0.102D-01-0.682D-01-0.413D+00-0.107D+01
 Coeff-Com:  0.832D+00 0.168D+01
 Coeff:     -0.288D-02 0.267D-01 0.102D-01-0.682D-01-0.413D+00-0.107D+01
 Coeff:      0.832D+00 0.168D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=1.56D-04 DE=-1.90D-07 OVMax= 9.68D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.99D-01  1.10D+00  1.10D+00  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145043662     Delta-E=       -0.000000214758 Rises=F Damp=F
 DIIS: error= 3.14D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64145043662     IErMin= 9 ErrMin= 3.14D-06
 ErrMax= 3.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-03-0.155D-01 0.381D-01 0.176D+00 0.839D-01-0.451D+00
 Coeff-Com: -0.705D+00 0.644D+00 0.123D+01
 Coeff:      0.919D-03-0.155D-01 0.381D-01 0.176D+00 0.839D-01-0.451D+00
 Coeff:     -0.705D+00 0.644D+00 0.123D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.22D-04 DE=-2.15D-07 OVMax= 7.40D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.99D-01  1.10D+00  1.11D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2823.64145052300     Delta-E=       -0.000000086373 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64145052300     IErMin=10 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-03-0.105D-01 0.741D-02 0.624D-01 0.116D+00 0.137D+00
 Coeff-Com: -0.399D+00-0.217D+00 0.372D+00 0.931D+00
 Coeff:      0.908D-03-0.105D-01 0.741D-02 0.624D-01 0.116D+00 0.137D+00
 Coeff:     -0.399D+00-0.217D+00 0.372D+00 0.931D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=3.65D-05 DE=-8.64D-08 OVMax= 2.18D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.99D-01  1.10D+00  1.12D+00  1.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.30D+00
 E= -2823.64145053893     Delta-E=       -0.000000015935 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64145053893     IErMin=10 ErrMin= 1.76D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 3.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-03 0.111D-01-0.214D-01-0.109D+00-0.805D-01 0.194D+00
 Coeff-Com:  0.478D+00-0.277D+00-0.710D+00-0.269D+00 0.178D+01
 Coeff:     -0.755D-03 0.111D-01-0.214D-01-0.109D+00-0.805D-01 0.194D+00
 Coeff:      0.478D+00-0.277D+00-0.710D+00-0.269D+00 0.178D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.52D-07 MaxDP=3.21D-05 DE=-1.59D-08 OVMax= 1.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.99D-01  1.10D+00  1.12D+00  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.55D+00
                    CP:  2.81D+00
 E= -2823.64145055246     Delta-E=       -0.000000013531 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64145055246     IErMin=10 ErrMin= 1.76D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-03 0.677D-02-0.447D-02-0.405D-01-0.699D-01-0.833D-01
 Coeff-Com:  0.259D+00 0.115D+00-0.228D+00-0.551D+00-0.687D-01 0.167D+01
 Coeff:     -0.570D-03 0.677D-02-0.447D-02-0.405D-01-0.699D-01-0.833D-01
 Coeff:      0.259D+00 0.115D+00-0.228D+00-0.551D+00-0.687D-01 0.167D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.46D-07 MaxDP=3.51D-05 DE=-1.35D-08 OVMax= 1.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  9.99D-01  1.10D+00  1.12D+00  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.77D+00
                    CP:  3.00D+00  2.15D+00
 E= -2823.64145056318     Delta-E=       -0.000000010721 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64145056318     IErMin=13 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-03-0.452D-02 0.115D-01 0.522D-01 0.220D-01-0.140D+00
 Coeff-Com: -0.200D+00 0.200D+00 0.356D+00-0.198D-02-0.116D+01 0.566D+00
 Coeff-Com:  0.130D+01
 Coeff:      0.267D-03-0.452D-02 0.115D-01 0.522D-01 0.220D-01-0.140D+00
 Coeff:     -0.200D+00 0.200D+00 0.356D+00-0.198D-02-0.116D+01 0.566D+00
 Coeff:      0.130D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.83D-07 MaxDP=3.20D-05 DE=-1.07D-08 OVMax= 1.28D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00
 E= -2823.64145057008     Delta-E=       -0.000000006893 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64145057008     IErMin=14 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 9.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-03-0.582D-02 0.545D-02 0.385D-01 0.510D-01 0.332D-01
 Coeff-Com: -0.207D+00-0.585D-01 0.220D+00 0.417D+00-0.175D+00-0.113D+01
 Coeff-Com:  0.263D+00 0.155D+01
 Coeff:      0.463D-03-0.582D-02 0.545D-02 0.385D-01 0.510D-01 0.332D-01
 Coeff:     -0.207D+00-0.585D-01 0.220D+00 0.417D+00-0.175D+00-0.113D+01
 Coeff:      0.263D+00 0.155D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=3.36D-05 DE=-6.89D-09 OVMax= 1.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.69D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  2.98D+00  3.00D+00
 E= -2823.64145057467     Delta-E=       -0.000000004597 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64145057467     IErMin=15 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.243D-02-0.612D-02-0.286D-01-0.773D-02 0.707D-01
 Coeff-Com:  0.125D+00-0.126D+00-0.204D+00 0.201D-01 0.698D+00-0.396D+00
 Coeff-Com: -0.774D+00 0.811D-01 0.155D+01
 Coeff:     -0.139D-03 0.243D-02-0.612D-02-0.286D-01-0.773D-02 0.707D-01
 Coeff:      0.125D+00-0.126D+00-0.204D+00 0.201D-01 0.698D+00-0.396D+00
 Coeff:     -0.774D+00 0.811D-01 0.155D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=2.64D-05 DE=-4.60D-09 OVMax= 9.42D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  9.99D-01  1.10D+00  1.12D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2823.64145057680     Delta-E=       -0.000000002127 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64145057680     IErMin=16 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.182D-02-0.235D-02-0.137D-01-0.167D-01 0.900D-02
 Coeff-Com:  0.671D-01-0.536D-02-0.867D-01-0.999D-01 0.152D+00 0.226D+00
 Coeff-Com: -0.197D+00-0.371D+00 0.237D+00 0.110D+01
 Coeff:     -0.136D-03 0.182D-02-0.235D-02-0.137D-01-0.167D-01 0.900D-02
 Coeff:      0.671D-01-0.536D-02-0.867D-01-0.999D-01 0.152D+00 0.226D+00
 Coeff:     -0.197D+00-0.371D+00 0.237D+00 0.110D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.31D-08 MaxDP=1.05D-05 DE=-2.13D-09 OVMax= 3.74D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.34D+00
 E= -2823.64145057742     Delta-E=       -0.000000000625 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64145057742     IErMin=17 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-04-0.117D-02 0.291D-02 0.137D-01 0.421D-02-0.350D-01
 Coeff-Com: -0.588D-01 0.611D-01 0.978D-01-0.208D-01-0.336D+00 0.222D+00
 Coeff-Com:  0.364D+00-0.688D-01-0.736D+00 0.428D-01 0.145D+01
 Coeff:      0.668D-04-0.117D-02 0.291D-02 0.137D-01 0.421D-02-0.350D-01
 Coeff:     -0.588D-01 0.611D-01 0.978D-01-0.208D-01-0.336D+00 0.222D+00
 Coeff:      0.364D+00-0.688D-01-0.736D+00 0.428D-01 0.145D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.75D-08 MaxDP=9.49D-06 DE=-6.25D-10 OVMax= 3.34D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  2.55D+00
 E= -2823.64145057791     Delta-E=       -0.000000000489 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2823.64145057791     IErMin=18 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-11 BMatP= 9.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.141D-02 0.198D-02 0.112D-01 0.142D-01-0.115D-01
 Coeff-Com: -0.515D-01 0.831D-02 0.684D-01 0.603D-01-0.129D+00-0.126D+00
 Coeff-Com:  0.161D+00 0.236D+00-0.218D+00-0.731D+00 0.144D+00 0.156D+01
 Coeff:      0.104D-03-0.141D-02 0.198D-02 0.112D-01 0.142D-01-0.115D-01
 Coeff:     -0.515D-01 0.831D-02 0.684D-01 0.603D-01-0.129D+00-0.126D+00
 Coeff:      0.161D+00 0.236D+00-0.218D+00-0.731D+00 0.144D+00 0.156D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=1.05D-05 DE=-4.89D-10 OVMax= 3.71D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  3.00D+00  2.80D+00
 E= -2823.64145057840     Delta-E=       -0.000000000490 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2823.64145057840     IErMin=19 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 7.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-04 0.128D-02-0.359D-02-0.162D-01-0.272D-02 0.517D-01
 Coeff-Com:  0.675D-01-0.860D-01-0.128D+00 0.415D-01 0.475D+00-0.359D+00
 Coeff-Com: -0.516D+00 0.157D+00 0.107D+01-0.255D+00-0.219D+01 0.407D+00
 Coeff-Com:  0.228D+01
 Coeff:     -0.654D-04 0.128D-02-0.359D-02-0.162D-01-0.272D-02 0.517D-01
 Coeff:      0.675D-01-0.860D-01-0.128D+00 0.415D-01 0.475D+00-0.359D+00
 Coeff:     -0.516D+00 0.157D+00 0.107D+01-0.255D+00-0.219D+01 0.407D+00
 Coeff:      0.228D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.79D-07 MaxDP=2.16D-05 DE=-4.90D-10 OVMax= 7.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.39D-08    CP:  9.99D-01  1.10D+00  1.12D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145057924     Delta-E=       -0.000000000840 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145057924     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 5.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-03 0.203D-02-0.370D-02-0.190D-01-0.159D-01 0.383D-01
 Coeff-Com:  0.813D-01-0.476D-01-0.130D+00-0.433D-01 0.354D+00-0.379D-01
 Coeff-Com: -0.406D+00-0.171D+00 0.742D+00 0.630D+00-0.125D+01-0.140D+01
 Coeff-Com:  0.116D+01 0.152D+01
 Coeff:     -0.137D-03 0.203D-02-0.370D-02-0.190D-01-0.159D-01 0.383D-01
 Coeff:      0.813D-01-0.476D-01-0.130D+00-0.433D-01 0.354D+00-0.379D-01
 Coeff:     -0.406D+00-0.171D+00 0.742D+00 0.630D+00-0.125D+01-0.140D+01
 Coeff:      0.116D+01 0.152D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.41D-05 DE=-8.40D-10 OVMax= 8.49D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64145057971     Delta-E=       -0.000000000465 Rises=F Damp=F
 DIIS: error= 6.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145057971     IErMin=20 ErrMin= 6.78D-08
 ErrMax= 6.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-04 0.297D-03 0.903D-03-0.125D-02-0.773D-02-0.293D-02
 Coeff-Com:  0.139D-01 0.101D-01-0.191D-01-0.600D-01 0.898D-01 0.601D-01
 Coeff-Com: -0.834D-01-0.138D+00 0.216D+00 0.335D+00-0.440D+00-0.382D+00
 Coeff-Com:  0.363D+00 0.105D+01
 Coeff:     -0.286D-04 0.297D-03 0.903D-03-0.125D-02-0.773D-02-0.293D-02
 Coeff:      0.139D-01 0.101D-01-0.191D-01-0.600D-01 0.898D-01 0.601D-01
 Coeff:     -0.834D-01-0.138D+00 0.216D+00 0.335D+00-0.440D+00-0.382D+00
 Coeff:      0.363D+00 0.105D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=7.30D-06 DE=-4.65D-10 OVMax= 2.56D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.12D-08    CP:  1.00D+00
 E= -2823.64145057977     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145057977     IErMin=19 ErrMin= 6.78D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 4.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03 0.426D-03-0.178D-03-0.456D-02-0.169D-02 0.641D-02
 Coeff-Com:  0.709D-02-0.619D-02-0.347D-01 0.316D-01 0.444D-01-0.146D-01
 Coeff-Com: -0.974D-01 0.446D-02 0.213D+00 0.310D-01-0.237D+00-0.869D-01
 Coeff-Com:  0.313D+00 0.832D+00
 Coeff:      0.142D-03 0.426D-03-0.178D-03-0.456D-02-0.169D-02 0.641D-02
 Coeff:      0.709D-02-0.619D-02-0.347D-01 0.316D-01 0.444D-01-0.146D-01
 Coeff:     -0.974D-01 0.446D-02 0.213D+00 0.310D-01-0.237D+00-0.869D-01
 Coeff:      0.313D+00 0.832D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.30D-06 DE=-5.91D-11 OVMax= 4.55D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.71D-09    CP:  1.00D+00  1.18D+00
 E= -2823.64145057980     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 6.66D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145057980     IErMin=20 ErrMin= 6.66D-08
 ErrMax= 6.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 1.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-04 0.269D-03 0.111D-02-0.133D-03-0.222D-02-0.856D-03
 Coeff-Com:  0.453D-02 0.962D-02-0.204D-01-0.850D-02 0.224D-01 0.231D-01
 Coeff-Com: -0.624D-01-0.702D-01 0.133D+00 0.862D-01-0.113D+00-0.288D+00
 Coeff-Com:  0.503D-01 0.124D+01
 Coeff:      0.536D-04 0.269D-03 0.111D-02-0.133D-03-0.222D-02-0.856D-03
 Coeff:      0.453D-02 0.962D-02-0.204D-01-0.850D-02 0.224D-01 0.231D-01
 Coeff:     -0.624D-01-0.702D-01 0.133D+00 0.862D-01-0.113D+00-0.288D+00
 Coeff:      0.503D-01 0.124D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.01D-09 MaxDP=3.94D-07 DE=-3.27D-11 OVMax= 1.36D-06

 Error on total polarization charges =  0.00914
 SCF Done:  E(UBHandHLYP) =  -2823.64145058     A.U. after   23 cycles
            NFock= 23  Conv=0.40D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819683452430D+03 PE=-1.002864453518D+04 EE= 2.709556441766D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7983
 Leave Link  502 at Thu Apr  1 08:06:26 2021, MaxMem=  4294967296 cpu:      5264.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40385871D+02


 **** Warning!!: The largest beta MO coefficient is  0.45058562D+02

 Leave Link  801 at Thu Apr  1 08:06:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 08:06:29 2021, MaxMem=  4294967296 cpu:        33.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 08:06:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     239
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 08:13:12 2021, MaxMem=  4294967296 cpu:      6371.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.67D+01 1.97D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.49D+00 4.67D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.08D-01 7.24D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.85D-03 5.93D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.08D-05 4.25D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.09D-07 4.16D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.71D-09 4.09D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.92D-11 4.01D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.11D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 5.46D-15 3.35D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.50D-14 1.06D-08.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 6.94D-16 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   708 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 08:46:30 2021, MaxMem=  4294967296 cpu:     31772.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     239
 Leave Link  701 at Thu Apr  1 08:46:46 2021, MaxMem=  4294967296 cpu:       241.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 08:46:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 08:51:56 2021, MaxMem=  4294967296 cpu:      4846.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.11495952D+00-3.19060099D+00 2.12398965D+00
 Polarizability= 1.52673443D+02 3.12042648D+00 1.46044901D+02
                -7.22773408D+00-6.67213767D+00 1.42482431D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000010406   -0.000003794    0.000011014
      2        6          -0.000007802    0.000001646    0.000015576
      3        7           0.000002947    0.000008507    0.000005754
      4        1           0.000005974   -0.000005984    0.000005755
      5        1           0.000001163   -0.000005152    0.000006169
      6        1           0.000004742   -0.000001834    0.000003360
      7        1          -0.000002340   -0.000006995   -0.000001640
      8        8           0.000009423    0.000001287    0.000000180
      9        8           0.000003183   -0.000010974    0.000006426
     10        1           0.000005522   -0.000009680    0.000008641
     11        1           0.000002905   -0.000005809    0.000009188
     12        6           0.000001796    0.000000805   -0.000011199
     13        6           0.000001298    0.000004301   -0.000013208
     14        7          -0.000010813    0.000010798   -0.000015985
     15        1          -0.000000543    0.000007603   -0.000009073
     16        1          -0.000005204    0.000007160   -0.000008583
     17        1           0.000001858    0.000008095    0.000004988
     18        1          -0.000006615    0.000003035   -0.000000276
     19        1          -0.000002187    0.000010014   -0.000006754
     20        8           0.000007601   -0.000005339   -0.000006602
     21        1           0.000010318    0.000014527    0.000003586
     22        8          -0.000010898    0.000003635   -0.000006666
     23        1           0.000004838    0.000011600   -0.000008995
     24        8          -0.000008130   -0.000005979   -0.000006052
     25        1          -0.000003192   -0.000002278    0.000005379
     26        1           0.000004352    0.000002166   -0.000002837
     27        8           0.000000872    0.000003808    0.000008999
     28        1          -0.000005497   -0.000000164    0.000000312
     29        1          -0.000003831   -0.000006432    0.000004529
     30       29          -0.000007180   -0.000026511    0.000003479
     31       17          -0.000004965   -0.000002065   -0.000005465
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026511 RMS     0.000007360
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 08:51:56 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000101113 RMS     0.000015337
 Search for a local minimum.
 Step number  17 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15337D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.84D-06 DEPred=-5.09D-06 R= 9.51D-01
 TightC=F SS=  1.41D+00  RLast= 7.76D-02 DXNew= 5.0454D-01 2.3289D-01
 Trust test= 9.51D-01 RLast= 7.76D-02 DXMaxT set to 3.00D-01
 ITU=  1  1  0 -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---    0.00040   0.00071   0.00139   0.00307   0.00324
     Eigenvalues ---    0.00388   0.00411   0.00523   0.00625   0.00706
     Eigenvalues ---    0.00803   0.00952   0.01476   0.01896   0.02418
     Eigenvalues ---    0.02736   0.02857   0.03605   0.03785   0.03999
     Eigenvalues ---    0.04126   0.04209   0.04351   0.04550   0.04841
     Eigenvalues ---    0.05164   0.05220   0.05344   0.05444   0.05564
     Eigenvalues ---    0.05693   0.05965   0.06668   0.07115   0.07449
     Eigenvalues ---    0.07721   0.07774   0.08848   0.09378   0.09967
     Eigenvalues ---    0.10027   0.10503   0.10802   0.10878   0.11991
     Eigenvalues ---    0.12325   0.12790   0.13562   0.13844   0.14829
     Eigenvalues ---    0.15436   0.16761   0.17019   0.17511   0.20020
     Eigenvalues ---    0.21823   0.22953   0.23016   0.25611   0.26601
     Eigenvalues ---    0.31441   0.31830   0.31935   0.32626   0.33351
     Eigenvalues ---    0.34766   0.36355   0.36539   0.36952   0.37169
     Eigenvalues ---    0.37546   0.37659   0.44377   0.44890   0.45215
     Eigenvalues ---    0.45941   0.46513   0.46752   0.46959   0.47179
     Eigenvalues ---    0.50117   0.55644   0.56163   0.56471   0.56669
     Eigenvalues ---    0.70799   0.71019
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15
 RFO step:  Lambda=-6.22982443D-08.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  7.24D-05 SmlDif=  1.00D-05
 RMS Error=  0.5340863045D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92993    0.04321    0.02686
 Iteration  1 RMS(Cart)=  0.00149996 RMS(Int)=  0.00000140
 Iteration  2 RMS(Cart)=  0.00000136 RMS(Int)=  0.00000094
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000094
 ITry= 1 IFail=0 DXMaxC= 7.72D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89532  -0.00001  -0.00004   0.00001  -0.00003   2.89529
    R2        2.79541  -0.00003   0.00000  -0.00007  -0.00007   2.79535
    R3        2.04523   0.00000   0.00000  -0.00001  -0.00001   2.04522
    R4        2.04145   0.00000   0.00000   0.00001   0.00001   2.04146
    R5        2.54983   0.00001   0.00002   0.00004   0.00007   2.54990
    R6        2.66027   0.00001  -0.00001   0.00001   0.00001   2.66028
    R7        2.06287   0.00000  -0.00003  -0.00004  -0.00007   2.06280
    R8        1.91102   0.00000   0.00000   0.00000  -0.00001   1.91102
    R9        1.90980  -0.00001   0.00000  -0.00003  -0.00003   1.90977
   R10        3.84100  -0.00002   0.00001  -0.00029  -0.00028   3.84072
   R11        1.80398   0.00000   0.00000  -0.00001  -0.00001   1.80397
   R12        2.90799  -0.00001  -0.00003   0.00003   0.00000   2.90799
   R13        2.61638  -0.00001   0.00001  -0.00002  -0.00001   2.61636
   R14        2.55428   0.00001  -0.00002   0.00001  -0.00001   2.55428
   R15        2.06669  -0.00001   0.00001  -0.00001  -0.00001   2.06669
   R16        2.80595  -0.00002   0.00001  -0.00005  -0.00005   2.80590
   R17        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R18        2.04295   0.00000  -0.00001   0.00001   0.00000   2.04295
   R19        1.91738   0.00001   0.00000   0.00001   0.00002   1.91740
   R20        1.91661  -0.00001   0.00000  -0.00002  -0.00002   1.91658
   R21        1.92232   0.00000   0.00000   0.00000  -0.00001   1.92231
   R22        1.81626  -0.00003   0.00000   0.00000   0.00000   1.81626
   R23        3.76384  -0.00002  -0.00009  -0.00063  -0.00072   3.76312
   R24        1.80769   0.00000  -0.00001   0.00001   0.00000   1.80769
   R25        1.80574   0.00000  -0.00001   0.00002   0.00001   1.80574
   R26        3.79875   0.00000  -0.00012   0.00025   0.00013   3.79888
   R27        1.81019   0.00000   0.00000   0.00001   0.00001   1.81020
   R28        1.83942   0.00000   0.00000  -0.00001  -0.00001   1.83942
   R29        3.85496  -0.00001   0.00007   0.00002   0.00010   3.85506
   R30        4.25698   0.00000   0.00006   0.00001   0.00006   4.25704
    A1        1.94426  -0.00004  -0.00013  -0.00014  -0.00027   1.94399
    A2        1.88505   0.00001   0.00001  -0.00002  -0.00002   1.88504
    A3        1.90522   0.00001   0.00002   0.00005   0.00007   1.90529
    A4        1.91443   0.00001   0.00008   0.00009   0.00017   1.91460
    A5        1.90887   0.00001   0.00001  -0.00002  -0.00001   1.90886
    A6        1.90554  -0.00001   0.00002   0.00005   0.00007   1.90561
    A7        1.91794   0.00000  -0.00022  -0.00017  -0.00039   1.91755
    A8        1.88418  -0.00001   0.00000  -0.00006  -0.00006   1.88412
    A9        1.88778   0.00001   0.00003   0.00009   0.00012   1.88790
   A10        1.97063   0.00000  -0.00006  -0.00004  -0.00010   1.97053
   A11        1.86984   0.00000   0.00021   0.00017   0.00038   1.87021
   A12        1.93210   0.00000   0.00004   0.00002   0.00006   1.93216
   A13        1.88610   0.00002   0.00002   0.00011   0.00013   1.88623
   A14        1.87197   0.00001   0.00012   0.00002   0.00014   1.87211
   A15        2.10761  -0.00006  -0.00022  -0.00059  -0.00081   2.10680
   A16        1.81895  -0.00001  -0.00002   0.00006   0.00004   1.81898
   A17        1.87575   0.00001  -0.00010   0.00029   0.00019   1.87594
   A18        1.88308   0.00003   0.00023   0.00019   0.00042   1.88350
   A19        1.93498   0.00000  -0.00001   0.00004   0.00003   1.93501
   A20        1.94151   0.00000  -0.00004  -0.00001  -0.00006   1.94146
   A21        1.86425   0.00001   0.00007  -0.00003   0.00004   1.86430
   A22        1.90900  -0.00001  -0.00003  -0.00002  -0.00005   1.90895
   A23        2.01861  -0.00001   0.00005  -0.00004   0.00001   2.01862
   A24        1.87304   0.00001   0.00000   0.00006   0.00007   1.87311
   A25        1.85388   0.00000  -0.00005   0.00004  -0.00002   1.85386
   A26        1.89688  -0.00003  -0.00003  -0.00012  -0.00015   1.89673
   A27        1.94102   0.00001   0.00001   0.00002   0.00003   1.94105
   A28        1.91708   0.00001   0.00000   0.00006   0.00005   1.91714
   A29        1.90223   0.00001   0.00000   0.00001   0.00002   1.90225
   A30        1.88249   0.00001   0.00001   0.00002   0.00003   1.88252
   A31        1.92293  -0.00001   0.00001   0.00000   0.00001   1.92295
   A32        1.96215  -0.00001   0.00001  -0.00007  -0.00006   1.96209
   A33        1.93883   0.00000  -0.00001   0.00004   0.00004   1.93887
   A34        1.91987   0.00000  -0.00001  -0.00002  -0.00003   1.91984
   A35        1.87249   0.00000   0.00001   0.00001   0.00002   1.87251
   A36        1.88144   0.00001   0.00000   0.00001   0.00001   1.88145
   A37        1.88631   0.00000  -0.00001   0.00003   0.00003   1.88633
   A38        1.93101  -0.00010   0.00003  -0.00016  -0.00012   1.93088
   A39        2.83417  -0.00008   0.00019  -0.00005   0.00014   2.83431
   A40        1.88501   0.00000   0.00008  -0.00025  -0.00016   1.88485
   A41        1.98124   0.00000   0.00031  -0.00055  -0.00023   1.98100
   A42        2.21381   0.00000   0.00036  -0.00069  -0.00033   2.21348
   A43        1.86601   0.00001  -0.00007   0.00008   0.00001   1.86601
   A44        2.03892   0.00002   0.00004   0.00054   0.00058   2.03951
   A45        1.74400  -0.00005   0.00022  -0.00015   0.00006   1.74406
   A46        1.88762   0.00000  -0.00004  -0.00007  -0.00011   1.88751
   A47        1.94331   0.00001  -0.00010  -0.00028  -0.00039   1.94293
   A48        1.97910   0.00002  -0.00005  -0.00012  -0.00017   1.97893
   A49        1.60489  -0.00001   0.00025  -0.00044  -0.00019   1.60469
   A50        1.54232   0.00001  -0.00008   0.00030   0.00021   1.54253
   A51        1.56649   0.00001  -0.00008   0.00015   0.00007   1.56656
   A52        1.56402  -0.00001  -0.00005  -0.00008  -0.00013   1.56389
   A53        3.10633   0.00000  -0.00014   0.00022   0.00008   3.10642
   A54        3.13051   0.00000  -0.00014   0.00008  -0.00006   3.13044
   A55        3.08297  -0.00001   0.00039  -0.00135  -0.00097   3.08201
   A56        3.23232   0.00000   0.00016  -0.00089  -0.00073   3.23159
    D1       -1.33638   0.00001   0.00121   0.00049   0.00170  -1.33468
    D2        0.81965   0.00000   0.00100   0.00030   0.00129   0.82095
    D3        2.91103   0.00000   0.00106   0.00033   0.00139   2.91242
    D4        2.84332   0.00001   0.00119   0.00048   0.00167   2.84498
    D5       -1.28383   0.00000   0.00098   0.00028   0.00126  -1.28257
    D6        0.80755   0.00000   0.00104   0.00032   0.00136   0.80890
    D7        0.77341   0.00000   0.00115   0.00041   0.00156   0.77497
    D8        2.92945   0.00000   0.00094   0.00021   0.00115   2.93060
    D9       -1.26236  -0.00001   0.00100   0.00025   0.00125  -1.26111
   D10       -1.21219   0.00000  -0.00042  -0.00006  -0.00048  -1.21267
   D11        3.11920  -0.00001  -0.00046  -0.00018  -0.00065   3.11855
   D12        0.95496  -0.00001  -0.00072  -0.00002  -0.00074   0.95422
   D13        0.87394   0.00000  -0.00045  -0.00011  -0.00056   0.87338
   D14       -1.07786  -0.00001  -0.00049  -0.00024  -0.00073  -1.07858
   D15        3.04109  -0.00001  -0.00075  -0.00007  -0.00082   3.04027
   D16        2.96334   0.00001  -0.00037  -0.00001  -0.00038   2.96295
   D17        1.01154   0.00000  -0.00041  -0.00014  -0.00055   1.01099
   D18       -1.15270   0.00000  -0.00067   0.00003  -0.00064  -1.15334
   D19        2.66018   0.00000   0.00005  -0.00059  -0.00054   2.65964
   D20       -1.49925   0.00000  -0.00027  -0.00088  -0.00114  -1.50039
   D21        0.59699   0.00000  -0.00001  -0.00068  -0.00069   0.59631
   D22        1.46370   0.00000  -0.00041   0.00079   0.00038   1.46408
   D23       -1.58662   0.00000  -0.00024  -0.00010  -0.00034  -1.58696
   D24       -2.64748   0.00000  -0.00065   0.00075   0.00010  -2.64738
   D25        0.58539  -0.00001  -0.00048  -0.00014  -0.00062   0.58476
   D26       -0.69530   0.00001  -0.00061   0.00104   0.00043  -0.69488
   D27        2.53756   0.00000  -0.00044   0.00015  -0.00029   2.53727
   D28       -0.83865  -0.00001  -0.00021   0.00015  -0.00006  -0.83871
   D29       -2.93272   0.00000  -0.00020   0.00019  -0.00001  -2.93272
   D30        1.21710  -0.00001  -0.00022   0.00013  -0.00008   1.21702
   D31       -3.05640   0.00000  -0.00029   0.00022  -0.00007  -3.05647
   D32        1.13272   0.00001  -0.00028   0.00027  -0.00001   1.13271
   D33       -1.00065   0.00000  -0.00030   0.00021  -0.00009  -1.00074
   D34        1.22739   0.00000  -0.00025   0.00021  -0.00005   1.22734
   D35       -0.86668   0.00000  -0.00024   0.00025   0.00001  -0.86667
   D36       -3.00004   0.00000  -0.00026   0.00019  -0.00007  -3.00011
   D37       -1.48757  -0.00001  -0.00053   0.00009  -0.00044  -1.48802
   D38        0.64301   0.00000  -0.00044   0.00001  -0.00043   0.64259
   D39        2.70805   0.00000  -0.00047   0.00008  -0.00039   2.70766
   D40       -1.29412   0.00000   0.00012   0.00043   0.00055  -1.29357
   D41        2.89048   0.00000   0.00010   0.00043   0.00054   2.89102
   D42        0.80269   0.00000   0.00012   0.00038   0.00050   0.80319
   D43        0.82389   0.00000   0.00011   0.00040   0.00051   0.82440
   D44       -1.27470   0.00000   0.00010   0.00040   0.00049  -1.27420
   D45        2.92070   0.00000   0.00011   0.00035   0.00046   2.92116
   D46        2.91148   0.00000   0.00013   0.00042   0.00055   2.91203
   D47        0.81289   0.00000   0.00012   0.00042   0.00054   0.81343
   D48       -1.27490   0.00000   0.00014   0.00037   0.00050  -1.27440
   D49       -0.75832   0.00002   0.00348  -0.00155   0.00193  -0.75639
   D50        2.32151  -0.00001  -0.00359   0.00131  -0.00229   2.31922
   D51       -1.84561   0.00001  -0.00367   0.00163  -0.00204  -1.84765
   D52        0.29578   0.00000  -0.00355   0.00166  -0.00189   0.29389
   D53        3.09733   0.00000  -0.00176   0.00303   0.00127   3.09860
   D54       -0.10585  -0.00001  -0.00139   0.00173   0.00034  -0.10551
   D55        0.68268   0.00000  -0.00300   0.00545   0.00245   0.68513
   D56       -2.52050   0.00000  -0.00264   0.00415   0.00152  -2.51898
   D57       -1.59169  -0.00001   0.00056  -0.00091  -0.00036  -1.59204
   D58        1.60852  -0.00001   0.00017   0.00044   0.00061   1.60914
   D59        2.72498   0.00000   0.00056  -0.00082  -0.00026   2.72472
   D60       -0.35800   0.00000   0.00018   0.00053   0.00071  -0.35729
   D61        0.59145  -0.00001   0.00072  -0.00042   0.00030   0.59175
   D62       -2.49152  -0.00001   0.00034   0.00093   0.00127  -2.49025
         Item               Value     Threshold  Converged?
 Maximum Force            0.000101     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.007720     0.001800     NO 
 RMS     Displacement     0.001500     0.001200     NO 
 Predicted change in Energy=-1.603499D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 08:52:00 2021, MaxMem=  4294967296 cpu:        55.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.073204   -0.767447    1.044554
      2          6           0       -3.387019   -1.058112   -0.426646
      3          7           0       -1.616093   -0.654645    1.273100
      4          1           0       -3.473947   -1.578491    1.638653
      5          1           0       -3.553801    0.155740    1.334013
      6          1           0       -1.208755   -1.573315    1.160051
      7          1           0       -1.481591   -0.442182    2.251925
      8          8           0       -3.248903    0.068537   -1.156255
      9          8           0       -2.537345   -2.095683   -0.854764
     10          1           0       -4.433109   -1.361702   -0.498000
     11          1           0       -2.939355   -2.594149   -1.562731
     12          6           0        2.658909   -0.719749    0.866234
     13          6           0        3.691969    0.074568    0.047770
     14          7           0        4.716252   -0.868361   -0.468387
     15          1           0        4.177856    0.823574    0.653822
     16          1           0        3.209563    0.537643   -0.801693
     17          1           0        5.353654   -1.181913    0.256116
     18          1           0        5.275773   -0.436920   -1.196000
     19          1           0        4.265108   -1.690404   -0.862723
     20          8           0        2.230603   -1.842639    0.178798
     21          1           0        1.509137   -1.620759   -0.416191
     22          8           0        1.690107    0.151997    1.224669
     23          1           0        3.119851   -1.063592    1.796481
     24          8           0       -0.955341    2.172267    1.417640
     25          1           0       -0.521781    2.993066    1.186599
     26          1           0       -1.033800    2.137573    2.369339
     27          8           0       -0.167056   -0.844893   -1.160441
     28          1           0        0.048809   -0.491978   -2.024420
     29          1           0       -0.924468   -1.448121   -1.259971
     30         29           0       -0.493431    0.648511    0.190436
     31         17           0        0.652527    2.070614   -1.128351
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532122   0.000000
     3  N    1.479233   2.487590   0.000000
     4  H    1.082285   2.131621   2.106833   0.000000
     5  H    1.080294   2.145035   2.101225   1.762595   0.000000
     6  H    2.034436   2.743697   1.011266   2.315207   2.918756
     7  H    2.024049   3.344364   1.010608   2.374192   2.343956
     8  O    2.360785   1.349350   3.015100   3.251901   2.510380
     9  O    2.378816   1.407759   2.730037   2.713270   3.300429
    10  H    2.140550   1.091587   3.401810   2.352079   2.536156
    11  H    3.186329   1.962270   3.681662   3.400913   4.041109
    12  C    5.735084   6.191872   4.294813   6.240673   6.291508
    13  C    6.889857   7.184714   5.496245   7.524219   7.359497
    14  N    7.935666   8.105600   6.570924   8.486652   8.525914
    15  H    7.433834   7.869910   6.011529   8.080217   7.790198
    16  H    6.677203   6.797205   5.386396   7.423114   7.102829
    17  H    8.473804   8.768173   7.063260   8.944005   9.071601
    18  H    8.650708   8.719046   7.324048   9.268012   9.203999
    19  H    7.638087   7.690579   6.342165   8.134026   8.328820
    20  O    5.480505   5.704360   4.172037   5.894306   6.227951
    21  H    4.884646   4.928390   3.681595   5.390297   5.643803
    22  O    4.854580   5.474341   3.403523   5.461998   5.245049
    23  H    6.245560   6.876168   4.782293   6.615754   6.799874
    24  O    3.642315   4.444074   2.906701   4.523319   3.290193
    25  H    4.546581   5.217681   3.809304   5.460657   4.155153
    26  H    3.788584   4.854645   3.055697   4.505259   3.368971
    27  O    3.648794   3.309393   2.838666   4.394158   4.323611
    28  H    4.386508   3.831228   3.697566   5.196963   4.967636
    29  H    3.223542   2.628821   2.743064   3.862494   4.026726
    30  Cu   3.064259   3.415583   2.032423   3.992536   3.304006
    31  Cl   5.163059   5.157446   4.282597   6.164420   5.236714
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595647   0.000000
     8  O    3.496163   3.872973   0.000000
     9  O    2.469311   3.674261   2.298056   0.000000
    10  H    3.631855   4.137519   1.970083   2.063959   0.000000
    11  H    3.383876   4.616019   2.711262   0.954619   2.209950
    12  C    3.971615   4.375034   6.293973   5.644120   7.250514
    13  C    5.288647   5.647216   7.044531   6.657996   8.269077
    14  N    6.185021   6.781960   8.049511   7.366836   9.162700
    15  H    5.917510   6.015431   7.681354   7.476083   8.958283
    16  H    5.275046   5.682566   6.485180   6.321722   7.881001
    17  H    6.635926   7.158982   8.806952   8.021029   9.817421
    18  H    6.992244   7.586184   8.539741   7.994546   9.777772
    19  H    5.836823   6.654595   7.722720   6.814520   8.712064
    20  O    3.586722   4.476551   5.954825   4.885245   6.715238
    21  H    3.142249   4.177599   5.102976   4.097794   5.948453
    22  O    3.374060   3.386439   5.483574   5.219910   6.538551
    23  H    4.404735   4.665495   7.110653   6.332312   7.899412
    24  O    3.762971   2.794336   4.038693   5.087431   5.315401
    25  H    4.617843   3.722510   4.634548   5.841663   6.091007
    26  H    3.906876   2.620962   4.649452   5.529552   5.658786
    27  O    2.645830   3.678915   3.214367   2.697441   4.348003
    28  H    3.590489   4.542216   3.455834   3.260086   4.813935
    29  H    2.439876   3.695363   2.777410   1.784630   3.591467
    30  Cu   2.527519   2.532944   3.121310   3.577797   4.476155
    31  Cl   4.688216   4.721744   4.385231   5.254347   6.167806
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.383870   0.000000
    13  C    7.327361   1.538843   0.000000
    14  N    7.923651   2.456819   1.484819   0.000000
    15  H    8.200526   2.175814   1.079071   2.100444   0.000000
    16  H    6.942369   2.160147   1.081083   2.087595   1.771403
    17  H    8.606777   2.801337   2.093645   1.014644   2.358527
    18  H    8.501556   3.343768   2.077744   1.014212   2.493212
    19  H    7.294590   2.551733   2.067030   1.017245   2.937279
    20  O    5.506919   1.384520   2.414216   2.747092   3.335586
    21  H    4.695862   1.943813   2.802526   3.294604   3.773825
    22  O    6.061586   1.351664   2.323476   3.614571   2.639276
    23  H    7.095131   1.093643   2.163497   2.777812   2.446721
    24  O    5.961346   4.661610   5.279619   6.705929   5.362098
    25  H    6.679854   4.899430   5.250738   6.714654   5.203569
    26  H    6.440614   4.905070   5.654959   7.081767   5.641892
    27  O    3.302632   3.479820   4.146957   4.932158   4.995356
    28  H    3.682581   3.901331   4.229369   4.934362   5.094377
    29  H    2.337694   4.229877   5.033910   5.725421   5.903973
    30  Cu   4.423910   3.502297   4.226977   5.465871   4.697477
    31  Cl   5.903416   3.973671   3.821736   5.058358   4.142365
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.944989   0.000000
    18  H    2.318292   1.633929   0.000000
    19  H    2.466190   1.641736   1.644306   0.000000
    20  O    2.754172   3.193115   3.624801   2.290667   0.000000
    21  H    2.774664   3.927454   4.024566   2.792780   0.961122
    22  O    2.561955   4.017336   4.366173   3.792398   2.316151
    23  H    3.053278   2.715990   3.741078   2.962410   2.003640
    24  O    4.994382   7.238997   7.243325   6.882832   5.272991
    25  H    4.889308   7.267529   7.145153   7.003493   5.654672
    26  H    5.533656   7.502284   7.690928   7.292329   5.594362
    27  O    3.666287   5.709505   5.458214   4.521902   2.921956
    28  H    3.541969   5.815345   5.292492   4.534638   3.382112
    29  H    4.609065   6.464070   6.282484   5.210394   3.490010
    30  Cu   3.835202   6.127248   6.031922   5.405864   3.691385
    31  Cl   2.999189   5.881860   5.259915   5.221739   4.417297
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.422362   0.000000
    23  H    2.792982   1.961835   0.000000
    24  O    4.880946   3.334234   5.217422   0.000000
    25  H    5.289702   3.600773   5.485427   0.956591   0.000000
    26  H    5.324544   3.559838   5.275267   0.955558   1.546902
    27  O    1.991356   3.183016   4.426621   4.046127   4.512688
    28  H    2.448082   3.696639   4.935314   4.467022   4.773022
    29  H    2.581511   3.945860   5.083923   4.503083   5.086453
    30  Cu   3.086723   2.466577   4.308884   2.010279   2.547564
    31  Cl   3.855799   3.208483   4.946269   3.012913   2.754798
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.701669   0.000000
    28  H    5.233707   0.957917   0.000000
    29  H    5.103043   0.973377   1.563924   0.000000
    30  Cu   2.693867   2.040011   2.549573   2.585602   0.000000
    31  Cl   3.883557   3.028684   2.781059   3.858203   2.252731
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.58D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.096096   -0.582778    1.107289
      2          6           0       -3.425008   -1.008732   -0.327206
      3          7           0       -1.635360   -0.487173    1.319985
      4          1           0       -3.515161   -1.320138    1.779618
      5          1           0       -3.550570    0.377061    1.305272
      6          1           0       -1.253099   -1.423133    1.297280
      7          1           0       -1.490280   -0.182803    2.272686
      8          8           0       -3.260800    0.036256   -1.164929
      9          8           0       -2.605331   -2.105966   -0.652772
     10          1           0       -4.479128   -1.289653   -0.365635
     11          1           0       -3.024019   -2.660906   -1.307019
     12          6           0        2.634283   -0.707025    0.911036
     13          6           0        3.683845   -0.025454    0.015539
     14          7           0        4.680127   -1.041928   -0.407417
     15          1           0        4.192501    0.766394    0.543403
     16          1           0        3.209556    0.364291   -0.874342
     17          1           0        5.312682   -1.299439    0.342959
     18          1           0        5.247169   -0.699629   -1.175481
     19          1           0        4.205346   -1.886462   -0.717469
     20          8           0        2.172861   -1.880377    0.338997
     21          1           0        1.454503   -1.699011   -0.273232
     22          8           0        1.690770    0.221577    1.183942
     23          1           0        3.090689   -0.969611    1.869575
     24          8           0       -0.899177    2.321408    1.182807
     25          1           0       -0.445196    3.103434    0.870712
     26          1           0       -0.973672    2.382966    2.133465
     27          8           0       -0.204310   -0.955638   -1.086395
     28          1           0        0.016423   -0.695677   -1.981551
     29          1           0       -0.977944   -1.545165   -1.123958
     30         29           0       -0.484088    0.672072    0.111073
     31         17           0        0.692420    1.925703   -1.344618
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7115423      0.2962272      0.2611858
 Leave Link  202 at Thu Apr  1 08:52:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1675.9905420521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2372
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    311.992 Ang**2
 GePol: Cavity volume                                =    324.567 Ang**3
 Leave Link  301 at Thu Apr  1 08:52:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.73D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 08:52:02 2021, MaxMem=  4294967296 cpu:        26.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 08:52:03 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000005   -0.000063 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Leave Link  401 at Thu Apr  1 08:52:06 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16879152.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    587.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.12D-15 for   2344   1183.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for    587.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.82D-11 for   1667   1661.
 E= -2823.64144244937    
 DIIS: error= 6.92D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.64144244937     IErMin= 1 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.07D-03              OVMax= 6.03D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.00D+00
 E= -2823.64145017632     Delta-E=       -0.000007726947 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64145017632     IErMin= 2 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 2.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D+00 0.113D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=3.04D-04 DE=-7.73D-06 OVMax= 2.59D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  1.00D+00  1.11D+00
 E= -2823.64145056632     Delta-E=       -0.000000390002 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64145056632     IErMin= 3 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 8.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.788D-01 0.513D+00 0.566D+00
 Coeff:     -0.788D-01 0.513D+00 0.566D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.34D-07 MaxDP=3.62D-05 DE=-3.90D-07 OVMax= 9.91D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  1.00D+00  1.11D+00  9.49D-01
 E= -2823.64145065616     Delta-E=       -0.000000089835 Rises=F Damp=F
 DIIS: error= 5.75D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64145065616     IErMin= 4 ErrMin= 5.75D-06
 ErrMax= 5.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 4.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.646D-01 0.182D+00 0.881D+00
 Coeff:      0.106D-02-0.646D-01 0.182D+00 0.881D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=3.11D-05 DE=-8.98D-08 OVMax= 1.23D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  1.00D+00  1.12D+00  1.04D+00  1.20D+00
 E= -2823.64145069448     Delta-E=       -0.000000038321 Rises=F Damp=F
 DIIS: error= 4.15D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64145069448     IErMin= 5 ErrMin= 4.15D-06
 ErrMax= 4.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 6.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-01-0.155D+00-0.175D-01 0.520D+00 0.634D+00
 Coeff:      0.182D-01-0.155D+00-0.175D-01 0.520D+00 0.634D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=2.17D-05 DE=-3.83D-08 OVMax= 7.93D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.00D+00  1.12D+00  1.10D+00  1.31D+00  1.28D+00
 E= -2823.64145071221     Delta-E=       -0.000000017733 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64145071221     IErMin= 6 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 3.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-02-0.175D-01-0.113D+00-0.343D+00 0.153D+00 0.132D+01
 Coeff:      0.567D-02-0.175D-01-0.113D+00-0.343D+00 0.153D+00 0.132D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=3.24D-05 DE=-1.77D-08 OVMax= 1.23D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  1.11D+00  1.14D+00  1.53D+00  1.88D+00
                    CP:  2.03D+00
 E= -2823.64145072755     Delta-E=       -0.000000015340 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64145072755     IErMin= 7 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 8.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-02 0.366D-01-0.394D-01-0.289D+00-0.121D+00 0.528D+00
 Coeff-Com:  0.888D+00
 Coeff:     -0.270D-02 0.366D-01-0.394D-01-0.289D+00-0.121D+00 0.528D+00
 Coeff:      0.888D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=1.62D-05 DE=-1.53D-08 OVMax= 5.15D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.60D+00  2.21D+00
                    CP:  2.52D+00  1.26D+00
 E= -2823.64145073118     Delta-E=       -0.000000003629 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64145073118     IErMin= 8 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 2.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02 0.108D-01 0.691D-02-0.204D-01-0.397D-01-0.592D-01
 Coeff-Com:  0.196D+00 0.907D+00
 Coeff:     -0.130D-02 0.108D-01 0.691D-02-0.204D-01-0.397D-01-0.592D-01
 Coeff:      0.196D+00 0.907D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.68D-08 MaxDP=6.99D-06 DE=-3.63D-09 OVMax= 2.42D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.61D+00  2.29D+00
                    CP:  2.62D+00  1.46D+00  1.62D+00
 E= -2823.64145073258     Delta-E=       -0.000000001401 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64145073258     IErMin= 9 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 7.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-03-0.107D-01 0.127D-01 0.912D-01 0.312D-01-0.170D+00
 Coeff-Com: -0.272D+00 0.755D-01 0.124D+01
 Coeff:      0.735D-03-0.107D-01 0.127D-01 0.912D-01 0.312D-01-0.170D+00
 Coeff:     -0.272D+00 0.755D-01 0.124D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.78D-08 MaxDP=9.87D-06 DE=-1.40D-09 OVMax= 3.43D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.63D+00  2.34D+00
                    CP:  2.74D+00  1.70D+00  2.49D+00  2.25D+00
 E= -2823.64145073431     Delta-E=       -0.000000001731 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64145073431     IErMin=10 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 5.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-02-0.137D-01-0.759D-02 0.305D-01 0.470D-01 0.595D-01
 Coeff-Com: -0.261D+00-0.107D+01 0.193D+00 0.202D+01
 Coeff:      0.159D-02-0.137D-01-0.759D-02 0.305D-01 0.470D-01 0.595D-01
 Coeff:     -0.261D+00-0.107D+01 0.193D+00 0.202D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.26D-05 DE=-1.73D-09 OVMax= 7.99D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.12D+00  1.15D+00  1.66D+00  2.42D+00
                    CP:  2.93D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145073757     Delta-E=       -0.000000003256 Rises=F Damp=F
 DIIS: error= 7.02D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64145073757     IErMin=11 ErrMin= 7.02D-07
 ErrMax= 7.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 4.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.165D-01-0.171D-01-0.137D+00-0.323D-01 0.241D+00
 Coeff-Com:  0.379D+00-0.140D+00-0.162D+01 0.782D-01 0.223D+01
 Coeff:     -0.114D-02 0.165D-01-0.171D-01-0.137D+00-0.323D-01 0.241D+00
 Coeff:      0.379D+00-0.140D+00-0.162D+01 0.782D-01 0.223D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=3.84D-05 DE=-3.26D-09 OVMax= 1.36D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.12D+00  1.16D+00  1.71D+00  2.58D+00
                    CP:  3.00D+00  2.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.64145074095     Delta-E=       -0.000000003384 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64145074095     IErMin=12 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-03 0.848D-02-0.255D-02-0.413D-01-0.291D-01 0.514D-01
 Coeff-Com:  0.156D+00 0.275D+00-0.407D+00-0.567D+00 0.488D+00 0.107D+01
 Coeff:     -0.762D-03 0.848D-02-0.255D-02-0.413D-01-0.291D-01 0.514D-01
 Coeff:      0.156D+00 0.275D+00-0.407D+00-0.567D+00 0.488D+00 0.107D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.43D-05 DE=-3.38D-09 OVMax= 5.03D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.70D-08    CP:  1.00D+00  1.12D+00  1.17D+00  1.73D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.62D+00
 E= -2823.64145074173     Delta-E=       -0.000000000776 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64145074173     IErMin=13 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.266D-02 0.424D-02 0.293D-01 0.192D-02-0.574D-01
 Coeff-Com: -0.745D-01 0.106D+00 0.389D+00-0.162D+00-0.552D+00 0.265D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.136D-03-0.266D-02 0.424D-02 0.293D-01 0.192D-02-0.574D-01
 Coeff:     -0.745D-01 0.106D+00 0.389D+00-0.162D+00-0.552D+00 0.265D+00
 Coeff:      0.105D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=7.05D-06 DE=-7.76D-10 OVMax= 2.48D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.12D+00  1.17D+00  1.74D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.46D+00
 E= -2823.64145074208     Delta-E=       -0.000000000349 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64145074208     IErMin=13 ErrMin= 3.28D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 6.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-03-0.729D-02 0.199D-02 0.316D-01 0.298D-01-0.425D-01
 Coeff-Com: -0.124D+00-0.254D+00 0.292D+00 0.527D+00-0.338D+00-0.103D+01
 Coeff-Com: -0.139D+00 0.206D+01
 Coeff:      0.668D-03-0.729D-02 0.199D-02 0.316D-01 0.298D-01-0.425D-01
 Coeff:     -0.124D+00-0.254D+00 0.292D+00 0.527D+00-0.338D+00-0.103D+01
 Coeff:     -0.139D+00 0.206D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.27D-08 MaxDP=1.13D-05 DE=-3.49D-10 OVMax= 3.94D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.12D+00  1.17D+00  1.75D+00  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  2.13D+00  2.96D+00
 E= -2823.64145074250     Delta-E=       -0.000000000427 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64145074250     IErMin=15 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 5.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-03 0.621D-02-0.762D-02-0.541D-01-0.144D-01 0.112D+00
 Coeff-Com:  0.148D+00-0.119D+00-0.743D+00 0.176D+00 0.103D+01-0.275D+00
 Coeff-Com: -0.190D+01-0.316D+00 0.295D+01
 Coeff:     -0.364D-03 0.621D-02-0.762D-02-0.541D-01-0.144D-01 0.112D+00
 Coeff:      0.148D+00-0.119D+00-0.743D+00 0.176D+00 0.103D+01-0.275D+00
 Coeff:     -0.190D+01-0.316D+00 0.295D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.12D-07 MaxDP=2.57D-05 DE=-4.27D-10 OVMax= 9.02D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.12D+00  1.17D+00  1.77D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145074316     Delta-E=       -0.000000000658 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64145074316     IErMin=16 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-12 BMatP= 3.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-03 0.473D-02-0.318D-02-0.288D-01-0.144D-01 0.492D-01
 Coeff-Com:  0.930D-01 0.615D-01-0.349D+00-0.151D+00 0.469D+00 0.304D+00
 Coeff-Com: -0.557D+00-0.875D+00 0.945D+00 0.105D+01
 Coeff:     -0.366D-03 0.473D-02-0.318D-02-0.288D-01-0.144D-01 0.492D-01
 Coeff:      0.930D-01 0.615D-01-0.349D+00-0.151D+00 0.469D+00 0.304D+00
 Coeff:     -0.557D+00-0.875D+00 0.945D+00 0.105D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=8.38D-08 MaxDP=1.02D-05 DE=-6.58D-10 OVMax= 3.58D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  1.00D+00  1.12D+00  1.18D+00  1.78D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2823.64145074328     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 8.47D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64145074328     IErMin=17 ErrMin= 8.47D-08
 ErrMax= 8.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 9.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.818D-05-0.310D-03 0.109D-02 0.605D-02 0.633D-03-0.171D-01
 Coeff-Com: -0.125D-01 0.499D-01 0.102D+00-0.929D-01-0.145D+00 0.165D+00
 Coeff-Com:  0.358D+00-0.171D+00-0.537D+00 0.299D+00 0.993D+00
 Coeff:     -0.818D-05-0.310D-03 0.109D-02 0.605D-02 0.633D-03-0.171D-01
 Coeff:     -0.125D-01 0.499D-01 0.102D+00-0.929D-01-0.145D+00 0.165D+00
 Coeff:      0.358D+00-0.171D+00-0.537D+00 0.299D+00 0.993D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=3.33D-06 DE=-1.16D-10 OVMax= 1.17D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.18D-09    CP:  1.00D+00  1.12D+00  1.18D+00  1.78D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.31D+00
 E= -2823.64145074323     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2823.64145074328     IErMin=18 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04-0.128D-02 0.102D-02 0.873D-02 0.374D-02-0.160D-01
 Coeff-Com: -0.267D-01-0.520D-02 0.112D+00 0.209D-01-0.155D+00-0.449D-01
 Coeff-Com:  0.221D+00 0.200D+00-0.366D+00-0.217D+00 0.228D+00 0.104D+01
 Coeff:      0.914D-04-0.128D-02 0.102D-02 0.873D-02 0.374D-02-0.160D-01
 Coeff:     -0.267D-01-0.520D-02 0.112D+00 0.209D-01-0.155D+00-0.449D-01
 Coeff:      0.221D+00 0.200D+00-0.366D+00-0.217D+00 0.228D+00 0.104D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=9.39D-09 MaxDP=1.05D-06 DE= 4.91D-11 OVMax= 3.70D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.45D-09    CP:  1.00D+00  1.12D+00  1.18D+00  1.78D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.39D+00  1.95D+00
 E= -2823.64145074324     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 6.36D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2823.64145074328     IErMin=19 ErrMin= 6.36D-08
 ErrMax= 6.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05 0.351D-03-0.865D-03-0.507D-02-0.672D-03 0.137D-01
 Coeff-Com:  0.106D-01-0.350D-01-0.829D-01 0.670D-01 0.119D+00-0.129D+00
 Coeff-Com: -0.290D+00 0.131D+00 0.421D+00-0.199D+00-0.742D+00-0.134D+00
 Coeff-Com:  0.185D+01
 Coeff:     -0.219D-05 0.351D-03-0.865D-03-0.507D-02-0.672D-03 0.137D-01
 Coeff:      0.106D-01-0.350D-01-0.829D-01 0.670D-01 0.119D+00-0.129D+00
 Coeff:     -0.290D+00 0.131D+00 0.421D+00-0.199D+00-0.742D+00-0.134D+00
 Coeff:      0.185D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.04D-06 DE=-1.27D-11 OVMax= 3.67D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.11D-09    CP:  1.00D+00  1.12D+00  1.18D+00  1.78D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.46D+00  3.00D+00  2.70D+00
 E= -2823.64145074331     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145074331     IErMin=20 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.156D-02-0.145D-02-0.116D-01-0.406D-02 0.223D-01
 Coeff-Com:  0.323D-01-0.642D-02-0.149D+00-0.388D-02 0.214D+00 0.306D-02
 Coeff-Com: -0.337D+00-0.168D+00 0.528D+00 0.184D+00-0.493D+00-0.121D+01
 Coeff-Com:  0.624D+00 0.178D+01
 Coeff:     -0.105D-03 0.156D-02-0.145D-02-0.116D-01-0.406D-02 0.223D-01
 Coeff:      0.323D-01-0.642D-02-0.149D+00-0.388D-02 0.214D+00 0.306D-02
 Coeff:     -0.337D+00-0.168D+00 0.528D+00 0.184D+00-0.493D+00-0.121D+01
 Coeff:      0.624D+00 0.178D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=1.50D-06 DE=-7.19D-11 OVMax= 5.59D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2823.64145074332     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.32D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145074332     IErMin=20 ErrMin= 2.32D-08
 ErrMax= 2.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.316D-03 0.224D-02-0.193D-03-0.566D-02-0.472D-02
 Coeff-Com:  0.189D-01 0.357D-01-0.395D-01-0.469D-01 0.713D-01 0.140D+00
 Coeff-Com: -0.860D-01-0.214D+00 0.155D+00 0.406D+00-0.615D-01-0.111D+01
 Coeff-Com:  0.240D+00 0.150D+01
 Coeff:     -0.126D-03 0.316D-03 0.224D-02-0.193D-03-0.566D-02-0.472D-02
 Coeff:      0.189D-01 0.357D-01-0.395D-01-0.469D-01 0.713D-01 0.140D+00
 Coeff:     -0.860D-01-0.214D+00 0.155D+00 0.406D+00-0.615D-01-0.111D+01
 Coeff:      0.240D+00 0.150D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.07D-06 DE=-4.55D-12 OVMax= 4.44D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00
 E= -2823.64145074333     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2823.64145074333     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03 0.741D-03-0.333D-03-0.228D-02-0.718D-03 0.101D-01
 Coeff-Com:  0.152D-01-0.168D-01-0.264D-01 0.284D-01 0.781D-01-0.129D-01
 Coeff-Com: -0.129D+00 0.217D-01 0.203D+00 0.223D+00-0.430D+00-0.357D+00
 Coeff-Com:  0.404D+00 0.992D+00
 Coeff:      0.146D-03 0.741D-03-0.333D-03-0.228D-02-0.718D-03 0.101D-01
 Coeff:      0.152D-01-0.168D-01-0.264D-01 0.284D-01 0.781D-01-0.129D-01
 Coeff:     -0.129D+00 0.217D-01 0.203D+00 0.223D+00-0.430D+00-0.357D+00
 Coeff:      0.404D+00 0.992D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.83D-09 MaxDP=3.40D-07 DE=-1.00D-11 OVMax= 1.73D-06

 Error on total polarization charges =  0.00913
 SCF Done:  E(UBHandHLYP) =  -2823.64145074     A.U. after   22 cycles
            NFock= 22  Conv=0.48D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819684018737D+03 PE=-1.002910037175D+04 EE= 2.709784360213D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7983
 Leave Link  502 at Thu Apr  1 08:57:25 2021, MaxMem=  4294967296 cpu:      5052.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40454291D+02


 **** Warning!!: The largest beta MO coefficient is  0.45170709D+02

 Leave Link  801 at Thu Apr  1 08:57:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 08:57:29 2021, MaxMem=  4294967296 cpu:        47.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 08:57:29 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 09:04:13 2021, MaxMem=  4294967296 cpu:      6352.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.67D+01 1.97D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.49D+00 4.68D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.08D-01 7.23D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.84D-03 5.92D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.08D-05 4.25D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.09D-07 4.15D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.70D-09 4.14D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.91D-11 4.01D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.10D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 5.27D-15 3.25D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.28D-14 8.15D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 1.17D-15 2.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   708 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 09:37:37 2021, MaxMem=  4294967296 cpu:     31820.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Thu Apr  1 09:37:51 2021, MaxMem=  4294967296 cpu:       221.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 09:37:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 09:42:53 2021, MaxMem=  4294967296 cpu:      4827.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.11552309D+00-3.18837369D+00 2.12430280D+00
 Polarizability= 1.52678492D+02 3.12256978D+00 1.46037683D+02
                -7.22587949D+00-6.67832489D+00 1.42488397D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002963   -0.000004752    0.000006600
      2        6          -0.000000346   -0.000005180    0.000009162
      3        7           0.000003046   -0.000002119    0.000002478
      4        1           0.000004593   -0.000005996    0.000007143
      5        1           0.000001228   -0.000005606    0.000005984
      6        1           0.000004418   -0.000002334    0.000003768
      7        1           0.000003677    0.000000890    0.000004491
      8        8           0.000001798   -0.000002352    0.000003542
      9        8           0.000001583   -0.000006596    0.000006295
     10        1           0.000000810   -0.000008485    0.000008751
     11        1           0.000000655   -0.000006827    0.000006760
     12        6           0.000001651    0.000004789   -0.000005217
     13        6          -0.000002234    0.000005804   -0.000007357
     14        7           0.000000169    0.000007509   -0.000006949
     15        1          -0.000001618    0.000007736   -0.000007518
     16        1          -0.000003246    0.000004271   -0.000005747
     17        1           0.000002193    0.000009248   -0.000008480
     18        1          -0.000002154    0.000007919   -0.000009458
     19        1           0.000000610    0.000006195   -0.000005710
     20        8           0.000000876    0.000002737    0.000000050
     21        1           0.000003205    0.000003941   -0.000003581
     22        8           0.000000750    0.000003404   -0.000002158
     23        1           0.000004178    0.000006458   -0.000004866
     24        8          -0.000003889   -0.000000815   -0.000001181
     25        1          -0.000003879   -0.000000436   -0.000001367
     26        1           0.000000398   -0.000002448   -0.000001196
     27        8          -0.000001428   -0.000002195    0.000002290
     28        1          -0.000003759   -0.000002089    0.000000606
     29        1          -0.000001344   -0.000003597    0.000002729
     30       29          -0.000008050   -0.000009203    0.000003273
     31       17          -0.000006853    0.000000128   -0.000003136
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009458 RMS     0.000004735
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 09:42:54 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000025663 RMS     0.000003542
 Search for a local minimum.
 Step number  18 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35423D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.64D-07 DEPred=-1.60D-07 R= 1.02D+00
 Trust test= 1.02D+00 RLast= 7.84D-03 DXMaxT set to 3.00D-01
 ITU=  0  1  1  0 -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---    0.00040   0.00072   0.00155   0.00307   0.00330
     Eigenvalues ---    0.00392   0.00421   0.00525   0.00631   0.00708
     Eigenvalues ---    0.00805   0.00954   0.01482   0.01898   0.02420
     Eigenvalues ---    0.02730   0.02868   0.03613   0.03797   0.04001
     Eigenvalues ---    0.04129   0.04212   0.04361   0.04559   0.04844
     Eigenvalues ---    0.05171   0.05221   0.05339   0.05448   0.05573
     Eigenvalues ---    0.05695   0.05995   0.06667   0.07115   0.07450
     Eigenvalues ---    0.07723   0.07772   0.08860   0.09365   0.09971
     Eigenvalues ---    0.10034   0.10504   0.10806   0.10900   0.11987
     Eigenvalues ---    0.12325   0.12796   0.13552   0.13841   0.14846
     Eigenvalues ---    0.15435   0.16761   0.17020   0.17512   0.20026
     Eigenvalues ---    0.21814   0.22958   0.23011   0.25636   0.26620
     Eigenvalues ---    0.31451   0.31835   0.31935   0.32631   0.33353
     Eigenvalues ---    0.34765   0.36357   0.36571   0.36952   0.37169
     Eigenvalues ---    0.37549   0.37678   0.44380   0.44893   0.45227
     Eigenvalues ---    0.45940   0.46517   0.46754   0.46963   0.47183
     Eigenvalues ---    0.50157   0.55641   0.56162   0.56472   0.56670
     Eigenvalues ---    0.71015   0.71174
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15
 RFO step:  Lambda=-6.05667431D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  7.24D-05 SmlDif=  1.00D-05
 RMS Error=  0.2192452147D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.29239   -0.30189    0.00109    0.00840
 Iteration  1 RMS(Cart)=  0.00092835 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000028
 ITry= 1 IFail=0 DXMaxC= 4.42D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89529   0.00000  -0.00002   0.00000  -0.00002   2.89527
    R2        2.79535  -0.00001  -0.00002   0.00000  -0.00002   2.79532
    R3        2.04522   0.00000   0.00000   0.00000   0.00000   2.04522
    R4        2.04146   0.00000   0.00000   0.00000   0.00000   2.04146
    R5        2.54990   0.00001   0.00003   0.00002   0.00004   2.54995
    R6        2.66028   0.00000   0.00000  -0.00001  -0.00001   2.66027
    R7        2.06280   0.00000  -0.00003   0.00000  -0.00003   2.06277
    R8        1.91102   0.00000   0.00000   0.00000   0.00000   1.91101
    R9        1.90977   0.00000  -0.00001   0.00000  -0.00001   1.90976
   R10        3.84072  -0.00001  -0.00007  -0.00009  -0.00016   3.84056
   R11        1.80397   0.00000   0.00000   0.00000   0.00000   1.80397
   R12        2.90799   0.00000  -0.00001   0.00001   0.00000   2.90799
   R13        2.61636   0.00000   0.00000  -0.00001  -0.00001   2.61635
   R14        2.55428   0.00000  -0.00001   0.00001   0.00001   2.55428
   R15        2.06669   0.00000   0.00000  -0.00001  -0.00001   2.06668
   R16        2.80590   0.00000  -0.00001   0.00001   0.00000   2.80590
   R17        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R18        2.04295   0.00000   0.00000   0.00000   0.00000   2.04295
   R19        1.91740   0.00000   0.00000   0.00000   0.00000   1.91740
   R20        1.91658   0.00000  -0.00001   0.00001   0.00000   1.91658
   R21        1.92231   0.00000   0.00000   0.00000   0.00000   1.92231
   R22        1.81626   0.00000   0.00000   0.00001   0.00001   1.81626
   R23        3.76312   0.00000  -0.00018  -0.00017  -0.00035   3.76277
   R24        1.80769   0.00000   0.00000   0.00001   0.00000   1.80770
   R25        1.80574   0.00000   0.00000   0.00000   0.00000   1.80575
   R26        3.79888   0.00000   0.00001   0.00004   0.00004   3.79892
   R27        1.81020   0.00000   0.00000   0.00000   0.00001   1.81021
   R28        1.83942   0.00000   0.00000  -0.00001  -0.00001   1.83941
   R29        3.85506   0.00000   0.00004   0.00006   0.00011   3.85517
   R30        4.25704   0.00000   0.00003  -0.00003  -0.00001   4.25704
    A1        1.94399  -0.00001  -0.00012  -0.00002  -0.00014   1.94384
    A2        1.88504   0.00001   0.00000   0.00000   0.00000   1.88504
    A3        1.90529   0.00000   0.00002   0.00001   0.00003   1.90532
    A4        1.91460   0.00001   0.00008   0.00003   0.00010   1.91470
    A5        1.90886   0.00000  -0.00001  -0.00001  -0.00002   1.90883
    A6        1.90561   0.00000   0.00003   0.00001   0.00004   1.90564
    A7        1.91755   0.00000  -0.00021  -0.00004  -0.00025   1.91730
    A8        1.88412   0.00000  -0.00001  -0.00001  -0.00002   1.88410
    A9        1.88790   0.00000   0.00006   0.00000   0.00006   1.88796
   A10        1.97053   0.00000  -0.00004  -0.00001  -0.00005   1.97048
   A11        1.87021   0.00000   0.00019   0.00003   0.00022   1.87043
   A12        1.93216   0.00000   0.00002   0.00002   0.00004   1.93220
   A13        1.88623   0.00001   0.00004   0.00006   0.00011   1.88634
   A14        1.87211   0.00001   0.00007   0.00003   0.00010   1.87221
   A15        2.10680  -0.00003  -0.00028  -0.00021  -0.00049   2.10631
   A16        1.81898   0.00000   0.00001   0.00003   0.00004   1.81903
   A17        1.87594   0.00001   0.00004   0.00009   0.00013   1.87606
   A18        1.88350   0.00001   0.00016   0.00002   0.00018   1.88368
   A19        1.93501   0.00000   0.00001   0.00000   0.00001   1.93502
   A20        1.94146   0.00000  -0.00003   0.00004   0.00001   1.94147
   A21        1.86430   0.00000   0.00002  -0.00003  -0.00001   1.86429
   A22        1.90895   0.00000  -0.00002   0.00000  -0.00002   1.90894
   A23        2.01862   0.00000   0.00001  -0.00001   0.00000   2.01862
   A24        1.87311   0.00000   0.00002  -0.00002   0.00000   1.87311
   A25        1.85386   0.00000  -0.00002   0.00003   0.00001   1.85388
   A26        1.89673   0.00000  -0.00004   0.00003  -0.00001   1.89672
   A27        1.94105   0.00000   0.00001  -0.00001   0.00000   1.94105
   A28        1.91714   0.00000   0.00001   0.00001   0.00002   1.91716
   A29        1.90225   0.00000   0.00000   0.00000   0.00000   1.90225
   A30        1.88252   0.00000   0.00001  -0.00002  -0.00001   1.88251
   A31        1.92295   0.00000   0.00001  -0.00001  -0.00001   1.92294
   A32        1.96209   0.00000  -0.00001   0.00001   0.00000   1.96209
   A33        1.93887   0.00000   0.00001  -0.00001   0.00000   1.93886
   A34        1.91984   0.00000  -0.00001   0.00001   0.00000   1.91985
   A35        1.87251   0.00000   0.00001   0.00000   0.00001   1.87252
   A36        1.88145   0.00000   0.00000  -0.00001  -0.00001   1.88144
   A37        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A38        1.93088  -0.00001  -0.00003   0.00003   0.00000   1.93089
   A39        2.83431   0.00000   0.00008  -0.00008   0.00000   2.83431
   A40        1.88485   0.00000  -0.00003  -0.00002  -0.00005   1.88480
   A41        1.98100   0.00000   0.00000  -0.00014  -0.00014   1.98086
   A42        2.21348   0.00000   0.00000  -0.00023  -0.00023   2.21325
   A43        1.86601   0.00000  -0.00003  -0.00006  -0.00009   1.86593
   A44        2.03951   0.00001   0.00021   0.00025   0.00046   2.03997
   A45        1.74406  -0.00001   0.00006   0.00000   0.00006   1.74413
   A46        1.88751   0.00000  -0.00004  -0.00003  -0.00007   1.88744
   A47        1.94293   0.00000  -0.00012  -0.00010  -0.00022   1.94271
   A48        1.97893   0.00000  -0.00008  -0.00007  -0.00015   1.97878
   A49        1.60469   0.00000  -0.00001  -0.00008  -0.00009   1.60460
   A50        1.54253   0.00000   0.00005   0.00004   0.00009   1.54262
   A51        1.56656   0.00000   0.00001   0.00002   0.00003   1.56659
   A52        1.56389   0.00000  -0.00004   0.00000  -0.00005   1.56384
   A53        3.10642   0.00000   0.00000   0.00004   0.00004   3.10646
   A54        3.13044   0.00000  -0.00004   0.00002  -0.00001   3.13043
   A55        3.08201   0.00000  -0.00013  -0.00040  -0.00054   3.08147
   A56        3.23159   0.00000  -0.00016  -0.00032  -0.00048   3.23111
    D1       -1.33468   0.00000   0.00085   0.00025   0.00109  -1.33359
    D2        0.82095   0.00000   0.00065   0.00021   0.00086   0.82181
    D3        2.91242   0.00000   0.00071   0.00023   0.00094   2.91336
    D4        2.84498   0.00000   0.00082   0.00023   0.00105   2.84604
    D5       -1.28257   0.00000   0.00063   0.00019   0.00082  -1.28175
    D6        0.80890   0.00000   0.00068   0.00021   0.00090   0.80980
    D7        0.77497   0.00000   0.00078   0.00022   0.00099   0.77596
    D8        2.93060   0.00000   0.00058   0.00018   0.00076   2.93136
    D9       -1.26111   0.00000   0.00064   0.00020   0.00084  -1.26027
   D10       -1.21267   0.00000  -0.00032  -0.00017  -0.00049  -1.21316
   D11        3.11855  -0.00001  -0.00038  -0.00025  -0.00063   3.11792
   D12        0.95422   0.00000  -0.00045  -0.00015  -0.00060   0.95362
   D13        0.87338   0.00000  -0.00034  -0.00017  -0.00051   0.87287
   D14       -1.07858   0.00000  -0.00040  -0.00026  -0.00066  -1.07924
   D15        3.04027   0.00000  -0.00047  -0.00016  -0.00062   3.03964
   D16        2.96295   0.00000  -0.00027  -0.00015  -0.00042   2.96253
   D17        1.01099   0.00000  -0.00033  -0.00023  -0.00056   1.01043
   D18       -1.15334   0.00000  -0.00040  -0.00013  -0.00053  -1.15387
   D19        2.65964   0.00000  -0.00015  -0.00010  -0.00025   2.65939
   D20       -1.50039   0.00000  -0.00045  -0.00015  -0.00060  -1.50100
   D21        0.59631   0.00000  -0.00022  -0.00011  -0.00033   0.59598
   D22        1.46408   0.00000   0.00000   0.00018   0.00017   1.46425
   D23       -1.58696   0.00000  -0.00016  -0.00014  -0.00030  -1.58727
   D24       -2.64738   0.00000  -0.00013   0.00019   0.00006  -2.64732
   D25        0.58476   0.00000  -0.00029  -0.00014  -0.00042   0.58434
   D26       -0.69488   0.00000  -0.00002   0.00027   0.00025  -0.69463
   D27        2.53727   0.00000  -0.00018  -0.00005  -0.00023   2.53704
   D28       -0.83871   0.00000  -0.00009   0.00002  -0.00007  -0.83879
   D29       -2.93272   0.00000  -0.00008   0.00001  -0.00007  -2.93279
   D30        1.21702   0.00000  -0.00010   0.00003  -0.00008   1.21694
   D31       -3.05647   0.00000  -0.00011   0.00004  -0.00007  -3.05654
   D32        1.13271   0.00000  -0.00009   0.00003  -0.00007   1.13264
   D33       -1.00074   0.00000  -0.00012   0.00004  -0.00008  -1.00081
   D34        1.22734   0.00000  -0.00009   0.00002  -0.00008   1.22727
   D35       -0.86667   0.00000  -0.00008   0.00001  -0.00007  -0.86674
   D36       -3.00011   0.00000  -0.00010   0.00002  -0.00008  -3.00019
   D37       -1.48802   0.00000  -0.00027   0.00038   0.00012  -1.48790
   D38        0.64259   0.00000  -0.00025   0.00036   0.00011   0.64270
   D39        2.70766   0.00000  -0.00025   0.00037   0.00013   2.70778
   D40       -1.29357   0.00000   0.00017  -0.00016   0.00000  -1.29356
   D41        2.89102   0.00000   0.00016  -0.00016   0.00000   2.89101
   D42        0.80319   0.00000   0.00016  -0.00016   0.00000   0.80319
   D43        0.82440   0.00000   0.00016  -0.00016   0.00000   0.82440
   D44       -1.27420   0.00000   0.00015  -0.00016  -0.00001  -1.27421
   D45        2.92116   0.00000   0.00015  -0.00015  -0.00001   2.92115
   D46        2.91203   0.00000   0.00017  -0.00019  -0.00001   2.91202
   D47        0.81343   0.00000   0.00017  -0.00019  -0.00002   0.81341
   D48       -1.27440   0.00000   0.00016  -0.00018  -0.00002  -1.27442
   D49       -0.75639   0.00000   0.00132  -0.00081   0.00051  -0.75588
   D50        2.31922   0.00000  -0.00140   0.00033  -0.00106   2.31816
   D51       -1.84765   0.00000  -0.00133   0.00041  -0.00092  -1.84857
   D52        0.29389   0.00000  -0.00128   0.00046  -0.00082   0.29307
   D53        3.09860   0.00000   0.00002   0.00089   0.00091   3.09951
   D54       -0.10551   0.00000  -0.00010   0.00050   0.00039  -0.10512
   D55        0.68513   0.00000   0.00007   0.00151   0.00158   0.68671
   D56       -2.51898   0.00000  -0.00006   0.00112   0.00106  -2.51792
   D57       -1.59204  -0.00001   0.00006  -0.00014  -0.00009  -1.59213
   D58        1.60914   0.00000   0.00019   0.00026   0.00045   1.60959
   D59        2.72472   0.00000   0.00010  -0.00004   0.00006   2.72478
   D60       -0.35729   0.00000   0.00023   0.00037   0.00060  -0.35669
   D61        0.59175   0.00000   0.00030   0.00013   0.00043   0.59218
   D62       -2.49025   0.00000   0.00043   0.00054   0.00097  -2.48928
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004420     0.001800     NO 
 RMS     Displacement     0.000928     0.001200     YES
 Predicted change in Energy=-3.312922D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  1 09:42:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.073374   -0.767430    1.044478
      2          6           0       -3.386677   -1.057210   -0.426996
      3          7           0       -1.616302   -0.655159    1.273457
      4          1           0       -3.474593   -1.578676    1.637977
      5          1           0       -3.553758    0.155771    1.334253
      6          1           0       -1.209161   -1.573924    1.160495
      7          1           0       -1.481918   -0.442664    2.252286
      8          8           0       -3.246564    0.069681   -1.155893
      9          8           0       -2.537879   -2.095539   -0.854996
     10          1           0       -4.433052   -1.359571   -0.499120
     11          1           0       -2.940103   -2.593459   -1.563224
     12          6           0        2.659076   -0.719363    0.866385
     13          6           0        3.691752    0.074854    0.047336
     14          7           0        4.716224   -0.868037   -0.468517
     15          1           0        4.177520    0.824313    0.652924
     16          1           0        3.209079    0.537358   -0.802284
     17          1           0        5.353844   -1.181035    0.256035
     18          1           0        5.275487   -0.436801   -1.196450
     19          1           0        4.265257   -1.690419   -0.862351
     20          8           0        2.230912   -1.842680    0.179572
     21          1           0        1.509323   -1.621249   -0.415441
     22          8           0        1.690123    0.152303    1.224621
     23          1           0        3.120322   -1.062652    1.796682
     24          8           0       -0.955322    2.171518    1.417964
     25          1           0       -0.522285    2.992427    1.186324
     26          1           0       -1.032432    2.136846    2.369776
     27          8           0       -0.166810   -0.845930   -1.159904
     28          1           0        0.049182   -0.492974   -2.023838
     29          1           0       -0.924312   -1.449007   -1.259616
     30         29           0       -0.493688    0.647760    0.190620
     31         17           0        0.651248    2.069980   -1.128924
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532112   0.000000
     3  N    1.479221   2.487452   0.000000
     4  H    1.082283   2.131612   2.106895   0.000000
     5  H    1.080295   2.145049   2.101200   1.762617   0.000000
     6  H    2.034498   2.743848   1.011264   2.315210   2.918762
     7  H    2.024106   3.344298   1.010604   2.374585   2.343807
     8  O    2.360590   1.349373   3.014116   3.251890   2.510500
     9  O    2.378788   1.407753   2.730259   2.712839   3.300487
    10  H    2.140573   1.091570   3.401810   2.352410   2.535878
    11  H    3.186260   1.962270   3.681877   3.400463   4.041065
    12  C    5.735417   6.191777   4.295193   6.241448   6.291587
    13  C    6.889896   7.184060   5.496519   7.524679   7.359356
    14  N    7.935812   8.105215   6.571200   8.487155   8.525888
    15  H    7.433870   7.869144   6.011844   8.080812   7.789982
    16  H    6.676991   6.796137   5.386566   7.423203   7.102560
    17  H    8.474120   8.768042   7.063612   8.944785   9.071658
    18  H    8.650697   8.718375   7.324266   9.268320   9.203867
    19  H    7.638286   7.690422   6.342411   8.134458   8.328895
    20  O    5.480846   5.704577   4.172271   5.894865   6.228122
    21  H    4.884821   4.928396   3.681743   5.390525   5.643936
    22  O    4.854819   5.473999   3.403943   5.462733   5.245029
    23  H    6.246186   6.876468   4.782826   6.616977   6.800128
    24  O    3.641847   4.442978   2.906523   4.523172   3.289699
    25  H    4.545844   5.216043   3.809114   5.460320   4.154315
    26  H    3.789020   4.854523   3.055831   4.506082   3.369577
    27  O    3.648778   3.308979   2.838779   4.393915   4.323846
    28  H    4.386371   3.830587   3.697607   5.196598   4.967779
    29  H    3.223642   2.628689   2.743265   3.862226   4.027090
    30  Cu   3.063758   3.414346   2.032338   3.992199   3.303631
    31  Cl   5.162110   5.155275   4.282476   6.163684   5.235792
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595667   0.000000
     8  O    3.495441   3.871971   0.000000
     9  O    2.469774   3.674541   2.298032   0.000000
    10  H    3.632319   4.137650   1.970246   2.063971   0.000000
    11  H    3.384414   4.616312   2.711485   0.954617   2.209908
    12  C    3.972409   4.375514   6.291962   5.644941   7.250707
    13  C    5.289285   5.647698   7.041876   6.658311   8.268532
    14  N    6.185640   6.782380   8.047223   7.367370   9.162521
    15  H    5.918234   6.016014   7.678431   7.476359   8.957595
    16  H    5.275495   5.682983   6.482213   6.321586   7.879874
    17  H    6.636674   7.159459   8.804820   8.021845   9.817610
    18  H    6.992775   7.586590   8.537185   7.994792   9.777193
    19  H    5.837357   6.654914   7.720854   6.815192   8.712174
    20  O    3.587275   4.476751   5.953431   4.886270   6.715834
    21  H    3.142605   4.177721   5.101566   4.098537   5.948722
    22  O    3.374881   3.387024   5.481292   5.220499   6.538373
    23  H    4.405741   4.666110   7.108947   6.333522   7.900148
    24  O    3.762853   2.794163   4.036366   5.087102   5.313983
    25  H    4.617795   3.722502   4.631428   5.840977   6.088901
    26  H    3.906841   2.621013   4.648213   5.529792   5.658596
    27  O    2.645888   3.679019   3.212981   2.697492   4.347561
    28  H    3.590523   4.542250   3.454252   3.259953   4.813126
    29  H    2.440017   3.695553   2.776694   1.784746   3.591324
    30  Cu   2.527537   2.533001   3.118589   3.577390   4.474786
    31  Cl   4.688347   4.721903   4.381194   5.253295   6.165110
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.384829   0.000000
    13  C    7.327707   1.538844   0.000000
    14  N    7.924317   2.456811   1.484820   0.000000
    15  H    8.200794   2.175815   1.079072   2.100447   0.000000
    16  H    6.942152   2.160163   1.081081   2.087588   1.771398
    17  H    8.607798   2.801328   2.093648   1.014644   2.358533
    18  H    8.501860   3.343761   2.077742   1.014213   2.493216
    19  H    7.295473   2.551724   2.067033   1.017245   2.937283
    20  O    5.508212   1.384514   2.414224   2.747130   3.335595
    21  H    4.696806   1.943813   2.802485   3.294595   3.773785
    22  O    6.062201   1.351667   2.323470   3.614567   2.639238
    23  H    7.096555   1.093640   2.163484   2.777751   2.446729
    24  O    5.960859   4.661041   5.279196   6.705530   5.361559
    25  H    6.678921   4.899062   5.250489   6.714437   5.203211
    26  H    6.440766   4.903606   5.653623   7.080415   5.640383
    27  O    3.302678   3.479583   4.146537   4.931787   4.994923
    28  H    3.682394   3.900793   4.228534   4.933657   5.093473
    29  H    2.337811   4.230003   5.033718   5.725295   5.903768
    30  Cu   4.423394   3.502229   4.226897   5.465829   4.697348
    31  Cl   5.902040   3.974049   3.822143   5.058865   4.142615
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.944984   0.000000
    18  H    2.318274   1.633934   0.000000
    19  H    2.466193   1.641731   1.644307   0.000000
    20  O    2.754166   3.193168   3.624827   2.290709   0.000000
    21  H    2.774599   3.927468   4.024536   2.792792   0.961126
    22  O    2.561998   4.017312   4.366172   3.792412   2.316147
    23  H    3.053282   2.715920   3.741024   2.962334   2.003632
    24  O    4.994218   7.238457   7.243029   6.882502   5.272522
    25  H    4.889275   7.267195   7.145025   7.003334   5.654371
    26  H    5.532697   7.500717   7.689699   7.291098   5.593124
    27  O    3.665787   5.709185   5.457776   4.521605   2.921776
    28  H    3.541006   5.814695   5.291690   4.534116   3.381814
    29  H    4.608656   6.464073   6.282202   5.210348   3.490226
    30  Cu   3.835170   6.127186   6.031884   5.405866   3.691323
    31  Cl   2.999687   5.882314   5.260427   5.222329   4.417738
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.422391   0.000000
    23  H    2.792998   1.961845   0.000000
    24  O    4.880669   3.333615   5.216719   0.000000
    25  H    5.289527   3.600351   5.484961   0.956593   0.000000
    26  H    5.323648   3.558384   5.273575   0.955559   1.546877
    27  O    1.991172   3.182865   4.426466   4.046251   4.512664
    28  H    2.447847   3.696154   4.934856   4.467051   4.772812
    29  H    2.581642   3.945998   5.084220   4.503176   5.086314
    30  Cu   3.086708   2.466510   4.308830   2.010303   2.547491
    31  Cl   3.856232   3.208726   4.946603   3.012975   2.754717
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.701584   0.000000
    28  H    5.233515   0.957921   0.000000
    29  H    5.103187   0.973373   1.563882   0.000000
    30  Cu   2.693760   2.040067   2.549471   2.585547   0.000000
    31  Cl   3.883317   3.028648   2.780663   3.857815   2.252728
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.98D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.096135   -0.582990    1.107084
      2          6           0       -3.424471   -1.007978   -0.327820
      3          7           0       -1.635458   -0.487764    1.320278
      4          1           0       -3.515620   -1.320706    1.778756
      5          1           0       -3.550479    0.376826    1.305483
      6          1           0       -1.253313   -1.423768    1.297570
      7          1           0       -1.490526   -0.183448    2.273014
      8          8           0       -3.258347    0.037374   -1.164748
      9          8           0       -2.605592   -2.105822   -0.653308
     10          1           0       -4.478823   -1.287833   -0.367169
     11          1           0       -3.024430   -2.660205   -1.307929
     12          6           0        2.634604   -0.706330    0.911022
     13          6           0        3.683719   -0.024716    0.015031
     14          7           0        4.680283   -1.040994   -0.407734
     15          1           0        4.192194    0.767528    0.542476
     16          1           0        3.209115    0.364507   -0.874909
     17          1           0        5.313091   -1.297980    0.342608
     18          1           0        5.247031   -0.698790   -1.176057
     19          1           0        4.205747   -1.885827   -0.717347
     20          8           0        2.173420   -1.880028    0.339516
     21          1           0        1.454913   -1.699104   -0.272674
     22          8           0        1.690855    0.222064    1.183837
     23          1           0        3.091349   -0.968432    1.869528
     24          8           0       -0.899301    2.320655    1.183396
     25          1           0       -0.445913    3.102819    0.870782
     26          1           0       -0.972455    2.382099    2.134168
     27          8           0       -0.203918   -0.956356   -1.085919
     28          1           0        0.016923   -0.696237   -1.981006
     29          1           0       -0.977587   -1.545813   -1.123744
     30         29           0       -0.484341    0.671464    0.111345
     31         17           0        0.691039    1.925424   -1.344968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7116890      0.2962577      0.2612469
 Leave Link  202 at Thu Apr  1 09:42:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   491 symmetry adapted cartesian basis functions of A   symmetry.
 There are   471 symmetry adapted basis functions of A   symmetry.
   471 basis functions,   732 primitive gaussians,   491 cartesian basis functions
    74 alpha electrons       73 beta electrons
       nuclear repulsion energy      1676.0964427261 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   31 NActive=   31 NUniq=   31 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   31.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      31
 GePol: Total number of spheres                      =      31
 GePol: Number of exposed spheres                    =      31 (100.00%)
 GePol: Number of points                             =    2374
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    311.986 Ang**2
 GePol: Cavity volume                                =    324.563 Ang**3
 Leave Link  301 at Thu Apr  1 09:42:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   471 RedAO= T EigKep=  1.73D-05  NBF=   471
 NBsUse=   471 1.00D-06 EigRej= -1.00D+00 NBFU=   471
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   488   488   488   488   488 MxSgAt=    31 MxSgA2=    31.
 Leave Link  302 at Thu Apr  1 09:42:58 2021, MaxMem=  4294967296 cpu:        44.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr  1 09:42:58 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-4421.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000034   -0.000007   -0.000061 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 Leave Link  401 at Thu Apr  1 09:43:00 2021, MaxMem=  4294967296 cpu:        31.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      753320 IEndB=      753320 NGot=  4294967296 MDV=  4294472189
 LenX=  4294472189 LenY=  4294230617
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    16907628.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for    439.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.10D-15 for   1585    141.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.03D-14 for    587.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.97D-11 for   1668   1662.
 E= -2823.64144765990    
 DIIS: error= 3.89D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2823.64144765990     IErMin= 1 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 8.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.19D-03              OVMax= 3.76D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.00D+00
 E= -2823.64145061904     Delta-E=       -0.000002959140 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2823.64145061904     IErMin= 2 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 8.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D+00 0.113D+01
 Coeff:     -0.128D+00 0.113D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.76D-04 DE=-2.96D-06 OVMax= 1.62D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.00D+00  1.11D+00
 E= -2823.64145077059     Delta-E=       -0.000000151556 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.64145077059     IErMin= 3 ErrMin= 6.47D-06
 ErrMax= 6.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-01 0.494D+00 0.582D+00
 Coeff:     -0.758D-01 0.494D+00 0.582D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=2.50D-05 DE=-1.52D-07 OVMax= 6.47D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.94D-07    CP:  1.00D+00  1.11D+00  9.46D-01
 E= -2823.64145080580     Delta-E=       -0.000000035208 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2823.64145080580     IErMin= 4 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-01-0.149D+00 0.114D+00 0.102D+01
 Coeff:      0.130D-01-0.149D+00 0.114D+00 0.102D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=2.29D-05 DE=-3.52D-08 OVMax= 8.92D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.00D+00  1.11D+00  1.06D+00  1.23D+00
 E= -2823.64145082304     Delta-E=       -0.000000017235 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2823.64145082304     IErMin= 5 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 1.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-01-0.145D+00-0.452D-01 0.427D+00 0.745D+00
 Coeff:      0.177D-01-0.145D+00-0.452D-01 0.427D+00 0.745D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.32D-05 DE=-1.72D-08 OVMax= 5.06D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.00D+00  1.11D+00  1.11D+00  1.36D+00  1.33D+00
 E= -2823.64145082929     Delta-E=       -0.000000006255 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2823.64145082929     IErMin= 6 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 7.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-02-0.772D-02-0.112D+00-0.392D+00 0.477D+00 0.103D+01
 Coeff:      0.446D-02-0.772D-02-0.112D+00-0.392D+00 0.477D+00 0.103D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=1.79D-05 DE=-6.25D-09 OVMax= 6.97D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.59D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.56D+00  1.91D+00
                    CP:  1.91D+00
 E= -2823.64145083438     Delta-E=       -0.000000005089 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2823.64145083438     IErMin= 7 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 3.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-02 0.393D-01-0.389D-01-0.317D+00 0.632D-02 0.485D+00
 Coeff-Com:  0.829D+00
 Coeff:     -0.301D-02 0.393D-01-0.389D-01-0.317D+00 0.632D-02 0.485D+00
 Coeff:      0.829D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=8.97D-06 DE=-5.09D-09 OVMax= 2.95D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.63D+00  2.22D+00
                    CP:  2.32D+00  1.30D+00
 E= -2823.64145083578     Delta-E=       -0.000000001399 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2823.64145083578     IErMin= 8 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 9.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-02 0.106D-01 0.680D-02-0.215D-01-0.547D-01-0.381D-01
 Coeff-Com:  0.207D+00 0.891D+00
 Coeff:     -0.127D-02 0.106D-01 0.680D-02-0.215D-01-0.547D-01-0.381D-01
 Coeff:      0.207D+00 0.891D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.83D-08 MaxDP=3.89D-06 DE=-1.40D-09 OVMax= 1.35D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.64D+00  2.30D+00
                    CP:  2.44D+00  1.59D+00  1.59D+00
 E= -2823.64145083627     Delta-E=       -0.000000000492 Rises=F Damp=F
 DIIS: error= 7.43D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2823.64145083627     IErMin= 9 ErrMin= 7.43D-07
 ErrMax= 7.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D-03-0.124D-01 0.137D-01 0.106D+00-0.113D-01-0.163D+00
 Coeff-Com: -0.272D+00 0.866D-01 0.125D+01
 Coeff:      0.894D-03-0.124D-01 0.137D-01 0.106D+00-0.113D-01-0.163D+00
 Coeff:     -0.272D+00 0.866D-01 0.125D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=6.35D-08 MaxDP=5.73D-06 DE=-4.92D-10 OVMax= 1.99D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.11D+00  1.15D+00  1.65D+00  2.34D+00
                    CP:  2.59D+00  1.93D+00  2.46D+00  2.25D+00
 E= -2823.64145083699     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 6.09D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2823.64145083699     IErMin=10 ErrMin= 6.09D-07
 ErrMax= 6.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-02-0.127D-01-0.747D-02 0.279D-01 0.607D-01 0.394D-01
 Coeff-Com: -0.261D+00-0.101D+01 0.138D+00 0.202D+01
 Coeff:      0.148D-02-0.127D-01-0.747D-02 0.279D-01 0.607D-01 0.394D-01
 Coeff:     -0.261D+00-0.101D+01 0.138D+00 0.202D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.28D-05 DE=-7.19D-10 OVMax= 4.52D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.74D-08    CP:  1.00D+00  1.11D+00  1.16D+00  1.69D+00  2.43D+00
                    CP:  2.85D+00  2.58D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145083822     Delta-E=       -0.000000001228 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2823.64145083822     IErMin=11 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 1.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.176D-01-0.189D-01-0.150D+00 0.384D-01 0.214D+00
 Coeff-Com:  0.364D+00-0.220D+00-0.155D+01 0.170D+00 0.214D+01
 Coeff:     -0.123D-02 0.176D-01-0.189D-01-0.150D+00 0.384D-01 0.214D+00
 Coeff:      0.364D+00-0.220D+00-0.155D+01 0.170D+00 0.214D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.10D-05 DE=-1.23D-09 OVMax= 7.42D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.26D-08    CP:  1.00D+00  1.11D+00  1.16D+00  1.73D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2823.64145083944     Delta-E=       -0.000000001228 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2823.64145083944     IErMin=12 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 9.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-03 0.816D-02-0.279D-02-0.439D-01-0.135D-01 0.513D-01
 Coeff-Com:  0.143D+00 0.235D+00-0.375D+00-0.518D+00 0.460D+00 0.106D+01
 Coeff:     -0.725D-03 0.816D-02-0.279D-02-0.439D-01-0.135D-01 0.513D-01
 Coeff:      0.143D+00 0.235D+00-0.375D+00-0.518D+00 0.460D+00 0.106D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.32D-08 MaxDP=7.56D-06 DE=-1.23D-09 OVMax= 2.65D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00  1.11D+00  1.17D+00  1.75D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00
 E= -2823.64145083956     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2823.64145083956     IErMin=12 ErrMin= 2.17D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 3.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.317D-02 0.489D-02 0.341D-01-0.161D-01-0.511D-01
 Coeff-Com: -0.762D-01 0.130D+00 0.386D+00-0.190D+00-0.547D+00 0.282D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.178D-03-0.317D-02 0.489D-02 0.341D-01-0.161D-01-0.511D-01
 Coeff:     -0.762D-01 0.130D+00 0.386D+00-0.190D+00-0.547D+00 0.282D+00
 Coeff:      0.105D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=3.96D-06 DE=-1.13D-10 OVMax= 1.39D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.78D-09    CP:  1.00D+00  1.11D+00  1.17D+00  1.75D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.81D+00  1.47D+00
 E= -2823.64145083968     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2823.64145083968     IErMin=12 ErrMin= 2.17D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-03-0.648D-02 0.160D-02 0.309D-01 0.179D-01-0.404D-01
 Coeff-Com: -0.100D+00-0.222D+00 0.228D+00 0.474D+00-0.257D+00-0.994D+00
 Coeff-Com: -0.210D+00 0.208D+01
 Coeff:      0.595D-03-0.648D-02 0.160D-02 0.309D-01 0.179D-01-0.404D-01
 Coeff:     -0.100D+00-0.222D+00 0.228D+00 0.474D+00-0.257D+00-0.994D+00
 Coeff:     -0.210D+00 0.208D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=5.35D-08 MaxDP=6.32D-06 DE=-1.22D-10 OVMax= 2.21D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.10D-09    CP:  1.00D+00  1.11D+00  1.17D+00  1.76D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00  2.13D+00  3.00D+00
 E= -2823.64145083985     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2823.64145083985     IErMin=15 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-03 0.612D-02-0.789D-02-0.586D-01 0.205D-01 0.953D-01
 Coeff-Com:  0.129D+00-0.174D+00-0.678D+00 0.255D+00 0.951D+00-0.376D+00
 Coeff-Com: -0.182D+01-0.144D+00 0.280D+01
 Coeff:     -0.356D-03 0.612D-02-0.789D-02-0.586D-01 0.205D-01 0.953D-01
 Coeff:      0.129D+00-0.174D+00-0.678D+00 0.255D+00 0.951D+00-0.376D+00
 Coeff:     -0.182D+01-0.144D+00 0.280D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.41D-05 DE=-1.67D-10 OVMax= 4.93D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.00D+00  1.11D+00  1.18D+00  1.78D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2823.64145084013     Delta-E=       -0.000000000288 Rises=F Damp=F
 DIIS: error= 6.57D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2823.64145084013     IErMin=16 ErrMin= 6.57D-08
 ErrMax= 6.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03 0.454D-02-0.329D-02-0.312D-01 0.137D-02 0.454D-01
 Coeff-Com:  0.812D-01 0.268D-01-0.315D+00-0.972D-01 0.427D+00 0.249D+00
 Coeff-Com: -0.548D+00-0.832D+00 0.955D+00 0.104D+01
 Coeff:     -0.345D-03 0.454D-02-0.329D-02-0.312D-01 0.137D-02 0.454D-01
 Coeff:      0.812D-01 0.268D-01-0.315D+00-0.972D-01 0.427D+00 0.249D+00
 Coeff:     -0.548D+00-0.832D+00 0.955D+00 0.104D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.83D-08 MaxDP=5.80D-06 DE=-2.88D-10 OVMax= 2.04D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.11D+00  1.18D+00  1.79D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00
 E= -2823.64145084016     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 3.46D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2823.64145084016     IErMin=17 ErrMin= 3.46D-08
 ErrMax= 3.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 3.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.612D-03 0.139D-02 0.883D-02-0.446D-02-0.177D-01
 Coeff-Com: -0.155D-01 0.556D-01 0.119D+00-0.101D+00-0.169D+00 0.182D+00
 Coeff-Com:  0.398D+00-0.182D+00-0.586D+00 0.275D+00 0.104D+01
 Coeff:      0.145D-04-0.612D-03 0.139D-02 0.883D-02-0.446D-02-0.177D-01
 Coeff:     -0.155D-01 0.556D-01 0.119D+00-0.101D+00-0.169D+00 0.182D+00
 Coeff:      0.398D+00-0.182D+00-0.586D+00 0.275D+00 0.104D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.07D-06 DE=-2.64D-11 OVMax= 7.27D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.19D-09    CP:  1.00D+00  1.11D+00  1.18D+00  1.79D+00  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.37D+00
 E= -2823.64145084009     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2823.64145084016     IErMin=17 ErrMin= 3.46D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-04-0.133D-02 0.112D-02 0.988D-02-0.114D-02-0.149D-01
 Coeff-Com: -0.248D-01 0.811D-03 0.105D+00 0.141D-01-0.146D+00-0.434D-01
 Coeff-Com:  0.206D+00 0.214D+00-0.355D+00-0.256D+00 0.167D+00 0.112D+01
 Coeff:      0.957D-04-0.133D-02 0.112D-02 0.988D-02-0.114D-02-0.149D-01
 Coeff:     -0.248D-01 0.811D-03 0.105D+00 0.141D-01-0.146D+00-0.434D-01
 Coeff:      0.206D+00 0.214D+00-0.355D+00-0.256D+00 0.167D+00 0.112D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=7.07D-09 MaxDP=8.04D-07 DE= 7.37D-11 OVMax= 2.84D-06

 Error on total polarization charges =  0.00913
 SCF Done:  E(UBHandHLYP) =  -2823.64145084     A.U. after   18 cycles
            NFock= 18  Conv=0.71D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.7636 S= 0.9190
 <L.S>= 0.000000000000E+00
 KE= 2.819684168387D+03 PE=-1.002931297587D+04 EE= 2.709890913919D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.7636,   after     0.7983
 Leave Link  502 at Thu Apr  1 09:47:17 2021, MaxMem=  4294967296 cpu:      4063.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   471
 NBasis=   471 NAE=    74 NBE=    73 NFC=     0 NFV=     0
 NROrb=    471 NOA=    74 NOB=    73 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.40477077D+02


 **** Warning!!: The largest beta MO coefficient is  0.45241313D+02

 Leave Link  801 at Thu Apr  1 09:47:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    31.
 Will process     32 centers per pass.
 Leave Link 1101 at Thu Apr  1 09:47:20 2021, MaxMem=  4294967296 cpu:        42.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr  1 09:47:20 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    31.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966944.
 G2DrvN: will do    32 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     241
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr  1 09:54:06 2021, MaxMem=  4294967296 cpu:      6367.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966040 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 840000000 NMat=  96 IRICut=     240 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    96 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     93 vectors produced by pass  0 Test12= 6.09D-14 1.04D-09 XBig12= 9.67D+01 1.97D+00.
 AX will form    93 AO Fock derivatives at one time.
     93 vectors produced by pass  1 Test12= 6.09D-14 1.04D-09 XBig12= 6.49D+00 4.68D-01.
     93 vectors produced by pass  2 Test12= 6.09D-14 1.04D-09 XBig12= 2.08D-01 7.23D-02.
     93 vectors produced by pass  3 Test12= 6.09D-14 1.04D-09 XBig12= 2.84D-03 5.91D-03.
     93 vectors produced by pass  4 Test12= 6.09D-14 1.04D-09 XBig12= 3.07D-05 4.25D-04.
     93 vectors produced by pass  5 Test12= 6.09D-14 1.04D-09 XBig12= 4.08D-07 4.15D-05.
     93 vectors produced by pass  6 Test12= 6.09D-14 1.04D-09 XBig12= 4.69D-09 4.16D-06.
     45 vectors produced by pass  7 Test12= 6.09D-14 1.04D-09 XBig12= 3.90D-11 4.00D-07.
      5 vectors produced by pass  8 Test12= 6.09D-14 1.04D-09 XBig12= 3.10D-13 3.73D-08.
      3 vectors produced by pass  9 Test12= 6.09D-14 1.04D-09 XBig12= 5.29D-15 3.16D-09.
      3 vectors produced by pass 10 Test12= 6.09D-14 1.04D-09 XBig12= 1.07D-14 8.54D-09.
      1 vectors produced by pass 11 Test12= 6.09D-14 1.04D-09 XBig12= 8.98D-16 2.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   708 with    96 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      147.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  1 10:27:29 2021, MaxMem=  4294967296 cpu:     31985.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     241
 Leave Link  701 at Thu Apr  1 10:27:51 2021, MaxMem=  4294967296 cpu:       315.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  1 10:27:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  1 10:33:01 2021, MaxMem=  4294967296 cpu:      4840.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.11640816D+00-3.18745242D+00 2.12331038D+00
 Polarizability= 1.52676474D+02 3.12804340D+00 1.46034229D+02
                -7.22727793D+00-6.67948375D+00 1.42489398D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001951   -0.000004976    0.000005824
      2        6           0.000000679   -0.000005826    0.000007630
      3        7           0.000002409   -0.000002269    0.000003155
      4        1           0.000004528   -0.000005491    0.000007160
      5        1           0.000000957   -0.000005676    0.000005790
      6        1           0.000003559   -0.000001659    0.000003364
      7        1           0.000003515   -0.000001027    0.000003244
      8        8          -0.000002437   -0.000006538    0.000004368
      9        8           0.000001199   -0.000006010    0.000005942
     10        1           0.000000517   -0.000008396    0.000008377
     11        1           0.000000940   -0.000006909    0.000006825
     12        6           0.000002005    0.000004923   -0.000004440
     13        6          -0.000001185    0.000005847   -0.000006464
     14        7          -0.000000220    0.000007491   -0.000007133
     15        1          -0.000001443    0.000007397   -0.000007446
     16        1          -0.000002964    0.000004238   -0.000005618
     17        1           0.000001445    0.000008764   -0.000007473
     18        1          -0.000002406    0.000007611   -0.000008166
     19        1           0.000000528    0.000006238   -0.000005540
     20        8           0.000002270    0.000003119   -0.000001623
     21        1           0.000001383    0.000002313   -0.000001706
     22        8           0.000000972    0.000003263   -0.000002460
     23        1           0.000003845    0.000006650   -0.000004496
     24        8          -0.000002747   -0.000000368   -0.000000561
     25        1          -0.000004141   -0.000000542   -0.000001299
     26        1          -0.000000373   -0.000001219   -0.000000344
     27        8          -0.000001034   -0.000001946    0.000001460
     28        1          -0.000003431   -0.000002068    0.000000446
     29        1          -0.000000709   -0.000003355    0.000002726
     30       29          -0.000002911   -0.000003416    0.000001281
     31       17          -0.000006700   -0.000000162   -0.000002821
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008764 RMS     0.000004375
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr  1 10:33:01 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005143 RMS     0.000000745
 Search for a local minimum.
 Step number  19 out of a maximum of  158
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74520D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.68D-08 DEPred=-3.31D-08 R= 2.92D+00
 Trust test= 2.92D+00 RLast= 4.73D-03 DXMaxT set to 3.00D-01
 ITU=  0  0  1  1  0 -1 -1  1  1  0  0  0  1  0  0  0  0 -1  0
     Eigenvalues ---    0.00041   0.00072   0.00164   0.00307   0.00334
     Eigenvalues ---    0.00395   0.00429   0.00522   0.00634   0.00709
     Eigenvalues ---    0.00807   0.00955   0.01485   0.01895   0.02417
     Eigenvalues ---    0.02727   0.02874   0.03615   0.03804   0.04003
     Eigenvalues ---    0.04130   0.04213   0.04367   0.04564   0.04844
     Eigenvalues ---    0.05176   0.05222   0.05336   0.05450   0.05581
     Eigenvalues ---    0.05697   0.06017   0.06666   0.07115   0.07453
     Eigenvalues ---    0.07726   0.07772   0.08868   0.09359   0.09973
     Eigenvalues ---    0.10040   0.10505   0.10804   0.10917   0.11987
     Eigenvalues ---    0.12326   0.12802   0.13545   0.13838   0.14861
     Eigenvalues ---    0.15435   0.16762   0.17021   0.17513   0.20032
     Eigenvalues ---    0.21808   0.22957   0.23009   0.25650   0.26646
     Eigenvalues ---    0.31457   0.31838   0.31935   0.32637   0.33353
     Eigenvalues ---    0.34765   0.36358   0.36599   0.36955   0.37169
     Eigenvalues ---    0.37550   0.37693   0.44383   0.44894   0.45230
     Eigenvalues ---    0.45940   0.46519   0.46754   0.46965   0.47185
     Eigenvalues ---    0.50168   0.55640   0.56161   0.56472   0.56670
     Eigenvalues ---    0.71029   0.71280
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.88234960D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.24D-05 SmlDif=  1.00D-05
 RMS Error=  0.4595125022D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.29515   -0.27359   -0.02244    0.00177   -0.00089
 Iteration  1 RMS(Cart)=  0.00031475 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.36D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89527   0.00000  -0.00001   0.00000  -0.00001   2.89526
    R2        2.79532   0.00000  -0.00001   0.00000  -0.00001   2.79532
    R3        2.04522   0.00000   0.00000   0.00000   0.00000   2.04522
    R4        2.04146   0.00000   0.00000   0.00000   0.00000   2.04146
    R5        2.54995   0.00000   0.00001   0.00000   0.00001   2.54996
    R6        2.66027   0.00000   0.00000   0.00000   0.00000   2.66027
    R7        2.06277   0.00000  -0.00001   0.00000  -0.00001   2.06276
    R8        1.91101   0.00000   0.00000   0.00000   0.00000   1.91101
    R9        1.90976   0.00000   0.00000   0.00000   0.00000   1.90976
   R10        3.84056   0.00000  -0.00006   0.00000  -0.00006   3.84051
   R11        1.80397   0.00000   0.00000   0.00000   0.00000   1.80397
   R12        2.90799   0.00000   0.00000   0.00000   0.00000   2.90799
   R13        2.61635   0.00000   0.00000   0.00000   0.00000   2.61635
   R14        2.55428   0.00000   0.00000   0.00000   0.00000   2.55428
   R15        2.06668   0.00000   0.00000   0.00000   0.00000   2.06668
   R16        2.80590   0.00000   0.00000   0.00000   0.00000   2.80590
   R17        2.03915   0.00000   0.00000   0.00000   0.00000   2.03915
   R18        2.04295   0.00000   0.00000   0.00000   0.00000   2.04295
   R19        1.91740   0.00000   0.00000   0.00000   0.00000   1.91740
   R20        1.91658   0.00000   0.00000   0.00000   0.00000   1.91658
   R21        1.92231   0.00000   0.00000   0.00000   0.00000   1.92231
   R22        1.81626   0.00000   0.00000   0.00000   0.00000   1.81627
   R23        3.76277   0.00000  -0.00013   0.00000  -0.00014   3.76263
   R24        1.80770   0.00000   0.00000   0.00000   0.00000   1.80770
   R25        1.80575   0.00000   0.00000   0.00000   0.00000   1.80575
   R26        3.79892   0.00000   0.00002   0.00000   0.00002   3.79894
   R27        1.81021   0.00000   0.00000   0.00000   0.00000   1.81021
   R28        1.83941   0.00000   0.00000   0.00000   0.00000   1.83940
   R29        3.85517   0.00000   0.00003   0.00001   0.00004   3.85521
   R30        4.25704   0.00000   0.00000   0.00000   0.00000   4.25704
    A1        1.94384   0.00000  -0.00004   0.00000  -0.00004   1.94380
    A2        1.88504   0.00000   0.00000   0.00000   0.00000   1.88504
    A3        1.90532   0.00000   0.00001   0.00000   0.00001   1.90533
    A4        1.91470   0.00000   0.00003   0.00000   0.00003   1.91473
    A5        1.90883   0.00000  -0.00001   0.00000  -0.00001   1.90883
    A6        1.90564   0.00000   0.00001   0.00000   0.00001   1.90565
    A7        1.91730   0.00000  -0.00007   0.00001  -0.00006   1.91724
    A8        1.88410   0.00000  -0.00001   0.00000  -0.00001   1.88410
    A9        1.88796   0.00000   0.00002   0.00000   0.00001   1.88797
   A10        1.97048   0.00000  -0.00002   0.00000  -0.00001   1.97047
   A11        1.87043   0.00000   0.00006  -0.00001   0.00005   1.87048
   A12        1.93220   0.00000   0.00001   0.00000   0.00001   1.93221
   A13        1.88634   0.00000   0.00003   0.00000   0.00003   1.88637
   A14        1.87221   0.00000   0.00003   0.00000   0.00003   1.87224
   A15        2.10631  -0.00001  -0.00016   0.00000  -0.00016   2.10616
   A16        1.81903   0.00000   0.00001   0.00000   0.00001   1.81904
   A17        1.87606   0.00000   0.00004   0.00000   0.00004   1.87611
   A18        1.88368   0.00000   0.00006   0.00000   0.00006   1.88374
   A19        1.93502   0.00000   0.00000   0.00000   0.00000   1.93502
   A20        1.94147   0.00000   0.00000   0.00000   0.00000   1.94148
   A21        1.86429   0.00000   0.00000   0.00000   0.00000   1.86429
   A22        1.90894   0.00000  -0.00001   0.00000  -0.00001   1.90893
   A23        2.01862   0.00000   0.00000   0.00000   0.00000   2.01862
   A24        1.87311   0.00000   0.00000   0.00000   0.00000   1.87311
   A25        1.85388   0.00000   0.00000   0.00000   0.00000   1.85388
   A26        1.89672   0.00000  -0.00001   0.00000  -0.00001   1.89672
   A27        1.94105   0.00000   0.00000   0.00000   0.00000   1.94105
   A28        1.91716   0.00000   0.00001   0.00000   0.00001   1.91717
   A29        1.90225   0.00000   0.00000   0.00000   0.00000   1.90225
   A30        1.88251   0.00000   0.00000   0.00000   0.00000   1.88250
   A31        1.92294   0.00000   0.00000   0.00000   0.00000   1.92294
   A32        1.96209   0.00000   0.00000   0.00000   0.00000   1.96209
   A33        1.93886   0.00000   0.00000   0.00000   0.00000   1.93886
   A34        1.91985   0.00000   0.00000   0.00000   0.00000   1.91985
   A35        1.87252   0.00000   0.00000   0.00000   0.00000   1.87253
   A36        1.88144   0.00000   0.00000   0.00000   0.00000   1.88144
   A37        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A38        1.93089   0.00000   0.00000   0.00000   0.00000   1.93089
   A39        2.83431   0.00000   0.00000   0.00000   0.00001   2.83432
   A40        1.88480   0.00000  -0.00002   0.00000  -0.00002   1.88478
   A41        1.98086   0.00000  -0.00005   0.00000  -0.00005   1.98081
   A42        2.21325   0.00000  -0.00008  -0.00003  -0.00011   2.21314
   A43        1.86593   0.00000  -0.00002  -0.00001  -0.00003   1.86589
   A44        2.03997   0.00000   0.00014   0.00001   0.00015   2.04012
   A45        1.74413   0.00000   0.00002   0.00000   0.00002   1.74414
   A46        1.88744   0.00000  -0.00002   0.00000  -0.00002   1.88741
   A47        1.94271   0.00000  -0.00008   0.00000  -0.00007   1.94263
   A48        1.97878   0.00000  -0.00004   0.00000  -0.00005   1.97873
   A49        1.60460   0.00000  -0.00003   0.00000  -0.00003   1.60457
   A50        1.54262   0.00000   0.00003   0.00000   0.00003   1.54265
   A51        1.56659   0.00000   0.00001   0.00000   0.00001   1.56660
   A52        1.56384   0.00000  -0.00002   0.00000  -0.00002   1.56382
   A53        3.10646   0.00000   0.00001   0.00000   0.00001   3.10647
   A54        3.13043   0.00000  -0.00001   0.00000   0.00000   3.13043
   A55        3.08147   0.00000  -0.00020  -0.00002  -0.00022   3.08125
   A56        3.23111   0.00000  -0.00016  -0.00002  -0.00019   3.23092
    D1       -1.33359   0.00000   0.00033   0.00000   0.00032  -1.33326
    D2        0.82181   0.00000   0.00026   0.00001   0.00027   0.82208
    D3        2.91336   0.00000   0.00028   0.00001   0.00029   2.91365
    D4        2.84604   0.00000   0.00032   0.00000   0.00031   2.84635
    D5       -1.28175   0.00000   0.00025   0.00000   0.00025  -1.28149
    D6        0.80980   0.00000   0.00027   0.00001   0.00028   0.81008
    D7        0.77596   0.00000   0.00030   0.00000   0.00029   0.77626
    D8        2.93136   0.00000   0.00023   0.00000   0.00024   2.93160
    D9       -1.26027   0.00000   0.00025   0.00001   0.00026  -1.26002
   D10       -1.21316   0.00000  -0.00013  -0.00001  -0.00014  -1.21330
   D11        3.11792   0.00000  -0.00017  -0.00001  -0.00018   3.11774
   D12        0.95362   0.00000  -0.00017  -0.00001  -0.00017   0.95345
   D13        0.87287   0.00000  -0.00014   0.00000  -0.00014   0.87272
   D14       -1.07924   0.00000  -0.00018   0.00000  -0.00019  -1.07943
   D15        3.03964   0.00000  -0.00018   0.00000  -0.00018   3.03946
   D16        2.96253   0.00000  -0.00011  -0.00001  -0.00012   2.96242
   D17        1.01043   0.00000  -0.00015  -0.00001  -0.00016   1.01027
   D18       -1.15387   0.00000  -0.00015   0.00000  -0.00015  -1.15403
   D19        2.65939   0.00000  -0.00008   0.00003  -0.00005   2.65934
   D20       -1.50100   0.00000  -0.00018   0.00005  -0.00014  -1.50114
   D21        0.59598   0.00000  -0.00011   0.00003  -0.00007   0.59590
   D22        1.46425   0.00000   0.00007   0.00001   0.00008   1.46433
   D23       -1.58727   0.00000  -0.00009  -0.00001  -0.00011  -1.58737
   D24       -2.64732   0.00000   0.00003   0.00001   0.00004  -2.64728
   D25        0.58434   0.00000  -0.00013  -0.00001  -0.00015   0.58420
   D26       -0.69463   0.00000   0.00009   0.00001   0.00010  -0.69452
   D27        2.53704   0.00000  -0.00007  -0.00001  -0.00008   2.53696
   D28       -0.83879   0.00000  -0.00001  -0.00002  -0.00003  -0.83882
   D29       -2.93279   0.00000  -0.00001  -0.00002  -0.00003  -2.93282
   D30        1.21694   0.00000  -0.00001  -0.00002  -0.00003   1.21691
   D31       -3.05654   0.00000  -0.00001  -0.00002  -0.00004  -3.05658
   D32        1.13264   0.00000  -0.00001  -0.00002  -0.00003   1.13260
   D33       -1.00081   0.00000  -0.00001  -0.00002  -0.00004  -1.00085
   D34        1.22727   0.00000  -0.00001  -0.00002  -0.00003   1.22723
   D35       -0.86674   0.00000  -0.00001  -0.00002  -0.00003  -0.86677
   D36       -3.00019   0.00000  -0.00002  -0.00002  -0.00004  -3.00022
   D37       -1.48790   0.00000   0.00004  -0.00002   0.00002  -1.48788
   D38        0.64270   0.00000   0.00003  -0.00001   0.00002   0.64272
   D39        2.70778   0.00000   0.00004  -0.00001   0.00003   2.70781
   D40       -1.29356   0.00000   0.00002   0.00001   0.00003  -1.29354
   D41        2.89101   0.00000   0.00001   0.00001   0.00002   2.89104
   D42        0.80319   0.00000   0.00001   0.00001   0.00002   0.80321
   D43        0.82440   0.00000   0.00001   0.00001   0.00003   0.82442
   D44       -1.27421   0.00000   0.00001   0.00001   0.00002  -1.27419
   D45        2.92115   0.00000   0.00001   0.00001   0.00002   2.92117
   D46        2.91202   0.00000   0.00001   0.00001   0.00002   2.91204
   D47        0.81341   0.00000   0.00001   0.00001   0.00002   0.81343
   D48       -1.27442   0.00000   0.00001   0.00001   0.00002  -1.27440
   D49       -0.75588   0.00000   0.00016   0.00003   0.00019  -0.75569
   D50        2.31816   0.00000  -0.00035  -0.00004  -0.00038   2.31778
   D51       -1.84857   0.00000  -0.00030  -0.00004  -0.00034  -1.84891
   D52        0.29307   0.00000  -0.00026  -0.00003  -0.00030   0.29278
   D53        3.09951   0.00000   0.00030   0.00002   0.00032   3.09983
   D54       -0.10512   0.00000   0.00011   0.00000   0.00011  -0.10501
   D55        0.68671   0.00000   0.00054   0.00007   0.00061   0.68732
   D56       -2.51792   0.00000   0.00035   0.00005   0.00040  -2.51752
   D57       -1.59213   0.00000  -0.00005   0.00000  -0.00004  -1.59218
   D58        1.60959   0.00000   0.00015   0.00002   0.00017   1.60976
   D59        2.72478   0.00000  -0.00001   0.00001   0.00001   2.72479
   D60       -0.35669   0.00000   0.00019   0.00003   0.00023  -0.35646
   D61        0.59218   0.00000   0.00011   0.00002   0.00013   0.59231
   D62       -2.48928   0.00000   0.00031   0.00003   0.00035  -2.48894
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001356     0.001800     YES
 RMS     Displacement     0.000315     0.001200     YES
 Predicted change in Energy=-1.437143D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5321         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4792         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0823         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0803         -DE/DX =    0.0                 !
 ! R5    R(2,8)                  1.3494         -DE/DX =    0.0                 !
 ! R6    R(2,9)                  1.4078         -DE/DX =    0.0                 !
 ! R7    R(2,10)                 1.0916         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.0113         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0106         -DE/DX =    0.0                 !
 ! R10   R(3,30)                 2.0323         -DE/DX =    0.0                 !
 ! R11   R(9,11)                 0.9546         -DE/DX =    0.0                 !
 ! R12   R(12,13)                1.5388         -DE/DX =    0.0                 !
 ! R13   R(12,20)                1.3845         -DE/DX =    0.0                 !
 ! R14   R(12,22)                1.3517         -DE/DX =    0.0                 !
 ! R15   R(12,23)                1.0936         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.4848         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0791         -DE/DX =    0.0                 !
 ! R18   R(13,16)                1.0811         -DE/DX =    0.0                 !
 ! R19   R(14,17)                1.0146         -DE/DX =    0.0                 !
 ! R20   R(14,18)                1.0142         -DE/DX =    0.0                 !
 ! R21   R(14,19)                1.0172         -DE/DX =    0.0                 !
 ! R22   R(20,21)                0.9611         -DE/DX =    0.0                 !
 ! R23   R(21,27)                1.9912         -DE/DX =    0.0                 !
 ! R24   R(24,25)                0.9566         -DE/DX =    0.0                 !
 ! R25   R(24,26)                0.9556         -DE/DX =    0.0                 !
 ! R26   R(24,30)                2.0103         -DE/DX =    0.0                 !
 ! R27   R(27,28)                0.9579         -DE/DX =    0.0                 !
 ! R28   R(27,29)                0.9734         -DE/DX =    0.0                 !
 ! R29   R(27,30)                2.0401         -DE/DX =    0.0                 !
 ! R30   R(30,31)                2.2527         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              111.374          -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              108.0046         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              109.1669         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              109.7045         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.3681         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.1853         -DE/DX =    0.0                 !
 ! A7    A(1,2,8)              109.8531         -DE/DX =    0.0                 !
 ! A8    A(1,2,9)              107.9511         -DE/DX =    0.0                 !
 ! A9    A(1,2,10)             108.1722         -DE/DX =    0.0                 !
 ! A10   A(8,2,9)              112.9005         -DE/DX =    0.0                 !
 ! A11   A(8,2,10)             107.1678         -DE/DX =    0.0                 !
 ! A12   A(9,2,10)             110.7068         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              108.0791         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              107.2698         -DE/DX =    0.0                 !
 ! A15   A(1,3,30)             120.6829         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              104.2225         -DE/DX =    0.0                 !
 ! A17   A(6,3,30)             107.4905         -DE/DX =    0.0                 !
 ! A18   A(7,3,30)             107.9268         -DE/DX =    0.0                 !
 ! A19   A(2,9,11)             110.8686         -DE/DX =    0.0                 !
 ! A20   A(13,12,20)           111.2381         -DE/DX =    0.0                 !
 ! A21   A(13,12,22)           106.8157         -DE/DX =    0.0                 !
 ! A22   A(13,12,23)           109.374          -DE/DX =    0.0                 !
 ! A23   A(20,12,22)           115.6585         -DE/DX =    0.0                 !
 ! A24   A(20,12,23)           107.3212         -DE/DX =    0.0                 !
 ! A25   A(22,12,23)           106.2193         -DE/DX =    0.0                 !
 ! A26   A(12,13,14)           108.6742         -DE/DX =    0.0                 !
 ! A27   A(12,13,15)           111.2141         -DE/DX =    0.0                 !
 ! A28   A(12,13,16)           109.8452         -DE/DX =    0.0                 !
 ! A29   A(14,13,15)           108.991          -DE/DX =    0.0                 !
 ! A30   A(14,13,16)           107.8597         -DE/DX =    0.0                 !
 ! A31   A(15,13,16)           110.1763         -DE/DX =    0.0                 !
 ! A32   A(13,14,17)           112.4196         -DE/DX =    0.0                 !
 ! A33   A(13,14,18)           111.0885         -DE/DX =    0.0                 !
 ! A34   A(13,14,19)           109.9991         -DE/DX =    0.0                 !
 ! A35   A(17,14,18)           107.2875         -DE/DX =    0.0                 !
 ! A36   A(17,14,19)           107.7985         -DE/DX =    0.0                 !
 ! A37   A(18,14,19)           108.0789         -DE/DX =    0.0                 !
 ! A38   A(12,20,21)           110.6318         -DE/DX =    0.0                 !
 ! A39   A(20,21,27)           162.394          -DE/DX =    0.0                 !
 ! A40   A(25,24,26)           107.9911         -DE/DX =    0.0                 !
 ! A41   A(25,24,30)           113.4952         -DE/DX =    0.0                 !
 ! A42   A(26,24,30)           126.8098         -DE/DX =    0.0                 !
 ! A43   A(21,27,28)           106.9097         -DE/DX =    0.0                 !
 ! A44   A(21,27,29)           116.8815         -DE/DX =    0.0                 !
 ! A45   A(21,27,30)            99.931          -DE/DX =    0.0                 !
 ! A46   A(28,27,29)           108.1421         -DE/DX =    0.0                 !
 ! A47   A(28,27,30)           111.309          -DE/DX =    0.0                 !
 ! A48   A(29,27,30)           113.3757         -DE/DX =    0.0                 !
 ! A49   A(3,30,24)             91.9368         -DE/DX =    0.0                 !
 ! A50   A(3,30,27)             88.3857         -DE/DX =    0.0                 !
 ! A51   A(24,30,31)            89.7591         -DE/DX =    0.0                 !
 ! A52   A(27,30,31)            89.6014         -DE/DX =    0.0                 !
 ! A53   L(3,30,31,27,-1)      177.987          -DE/DX =    0.0                 !
 ! A54   L(24,30,27,31,-1)     179.3604         -DE/DX =    0.0                 !
 ! A55   L(3,30,31,27,-2)      176.5551         -DE/DX =    0.0                 !
 ! A56   L(24,30,27,31,-2)     185.1288         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,8)            -76.409          -DE/DX =    0.0                 !
 ! D2    D(3,1,2,9)             47.0862         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,10)           166.9232         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,8)            163.0659         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,9)            -73.4388         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,10)            46.3982         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,8)             44.4593         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,9)            167.9546         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,10)           -72.2084         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -69.5088         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)            178.6437         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,30)            54.6384         -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)             50.0116         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -61.8359         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,30)           174.1588         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)            169.7407         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)             57.8932         -DE/DX =    0.0                 !
 ! D18   D(5,1,3,30)           -66.112          -DE/DX =    0.0                 !
 ! D19   D(1,2,9,11)           152.3721         -DE/DX =    0.0                 !
 ! D20   D(8,2,9,11)           -86.0009         -DE/DX =    0.0                 !
 ! D21   D(10,2,9,11)           34.147          -DE/DX =    0.0                 !
 ! D22   D(1,3,30,24)           83.8954         -DE/DX =    0.0                 !
 ! D23   D(1,3,30,27)          -90.9437         -DE/DX =    0.0                 !
 ! D24   D(6,3,30,24)         -151.6805         -DE/DX =    0.0                 !
 ! D25   D(6,3,30,27)           33.4804         -DE/DX =    0.0                 !
 ! D26   D(7,3,30,24)          -39.7992         -DE/DX =    0.0                 !
 ! D27   D(7,3,30,27)          145.3617         -DE/DX =    0.0                 !
 ! D28   D(20,12,13,14)        -48.059          -DE/DX =    0.0                 !
 ! D29   D(20,12,13,15)       -168.0367         -DE/DX =    0.0                 !
 ! D30   D(20,12,13,16)         69.7257         -DE/DX =    0.0                 !
 ! D31   D(22,12,13,14)       -175.127          -DE/DX =    0.0                 !
 ! D32   D(22,12,13,15)         64.8953         -DE/DX =    0.0                 !
 ! D33   D(22,12,13,16)        -57.3423         -DE/DX =    0.0                 !
 ! D34   D(23,12,13,14)         70.3172         -DE/DX =    0.0                 !
 ! D35   D(23,12,13,15)        -49.6605         -DE/DX =    0.0                 !
 ! D36   D(23,12,13,16)       -171.8981         -DE/DX =    0.0                 !
 ! D37   D(13,12,20,21)        -85.2505         -DE/DX =    0.0                 !
 ! D38   D(22,12,20,21)         36.824          -DE/DX =    0.0                 !
 ! D39   D(23,12,20,21)        155.1446         -DE/DX =    0.0                 !
 ! D40   D(12,13,14,17)        -74.1157         -DE/DX =    0.0                 !
 ! D41   D(12,13,14,18)        165.6429         -DE/DX =    0.0                 !
 ! D42   D(12,13,14,19)         46.0193         -DE/DX =    0.0                 !
 ! D43   D(15,13,14,17)         47.2344         -DE/DX =    0.0                 !
 ! D44   D(15,13,14,18)        -73.0069         -DE/DX =    0.0                 !
 ! D45   D(15,13,14,19)        167.3695         -DE/DX =    0.0                 !
 ! D46   D(16,13,14,17)        166.8463         -DE/DX =    0.0                 !
 ! D47   D(16,13,14,18)         46.6049         -DE/DX =    0.0                 !
 ! D48   D(16,13,14,19)        -73.0187         -DE/DX =    0.0                 !
 ! D49   D(12,20,21,27)        -43.3086         -DE/DX =    0.0                 !
 ! D50   D(20,21,27,28)        132.8208         -DE/DX =    0.0                 !
 ! D51   D(20,21,27,29)       -105.9154         -DE/DX =    0.0                 !
 ! D52   D(20,21,27,30)         16.7919         -DE/DX =    0.0                 !
 ! D53   D(25,24,30,3)         177.589          -DE/DX =    0.0                 !
 ! D54   D(25,24,30,31)         -6.0229         -DE/DX =    0.0                 !
 ! D55   D(26,24,30,3)          39.3456         -DE/DX =    0.0                 !
 ! D56   D(26,24,30,31)       -144.2663         -DE/DX =    0.0                 !
 ! D57   D(21,27,30,3)         -91.2223         -DE/DX =    0.0                 !
 ! D58   D(21,27,30,31)         92.2225         -DE/DX =    0.0                 !
 ! D59   D(28,27,30,3)         156.1183         -DE/DX =    0.0                 !
 ! D60   D(28,27,30,31)        -20.4369         -DE/DX =    0.0                 !
 ! D61   D(29,27,30,3)          33.9296         -DE/DX =    0.0                 !
 ! D62   D(29,27,30,31)       -142.6255         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   11       0.208 Angstoms.
 Leave Link  103 at Thu Apr  1 10:33:05 2021, MaxMem=  4294967296 cpu:        51.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.073374   -0.767430    1.044478
      2          6           0       -3.386677   -1.057210   -0.426996
      3          7           0       -1.616302   -0.655159    1.273457
      4          1           0       -3.474593   -1.578676    1.637977
      5          1           0       -3.553758    0.155771    1.334253
      6          1           0       -1.209161   -1.573924    1.160495
      7          1           0       -1.481918   -0.442664    2.252286
      8          8           0       -3.246564    0.069681   -1.155893
      9          8           0       -2.537879   -2.095539   -0.854996
     10          1           0       -4.433052   -1.359571   -0.499120
     11          1           0       -2.940103   -2.593459   -1.563224
     12          6           0        2.659076   -0.719363    0.866385
     13          6           0        3.691752    0.074854    0.047336
     14          7           0        4.716224   -0.868037   -0.468517
     15          1           0        4.177520    0.824313    0.652924
     16          1           0        3.209079    0.537358   -0.802284
     17          1           0        5.353844   -1.181035    0.256035
     18          1           0        5.275487   -0.436801   -1.196450
     19          1           0        4.265257   -1.690419   -0.862351
     20          8           0        2.230912   -1.842680    0.179572
     21          1           0        1.509323   -1.621249   -0.415441
     22          8           0        1.690123    0.152303    1.224621
     23          1           0        3.120322   -1.062652    1.796682
     24          8           0       -0.955322    2.171518    1.417964
     25          1           0       -0.522285    2.992427    1.186324
     26          1           0       -1.032432    2.136846    2.369776
     27          8           0       -0.166810   -0.845930   -1.159904
     28          1           0        0.049182   -0.492974   -2.023838
     29          1           0       -0.924312   -1.449007   -1.259616
     30         29           0       -0.493688    0.647760    0.190620
     31         17           0        0.651248    2.069980   -1.128924
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532112   0.000000
     3  N    1.479221   2.487452   0.000000
     4  H    1.082283   2.131612   2.106895   0.000000
     5  H    1.080295   2.145049   2.101200   1.762617   0.000000
     6  H    2.034498   2.743848   1.011264   2.315210   2.918762
     7  H    2.024106   3.344298   1.010604   2.374585   2.343807
     8  O    2.360590   1.349373   3.014116   3.251890   2.510500
     9  O    2.378788   1.407753   2.730259   2.712839   3.300487
    10  H    2.140573   1.091570   3.401810   2.352410   2.535878
    11  H    3.186260   1.962270   3.681877   3.400463   4.041065
    12  C    5.735417   6.191777   4.295193   6.241448   6.291587
    13  C    6.889896   7.184060   5.496519   7.524679   7.359356
    14  N    7.935812   8.105215   6.571200   8.487155   8.525888
    15  H    7.433870   7.869144   6.011844   8.080812   7.789982
    16  H    6.676991   6.796137   5.386566   7.423203   7.102560
    17  H    8.474120   8.768042   7.063612   8.944785   9.071658
    18  H    8.650697   8.718375   7.324266   9.268320   9.203867
    19  H    7.638286   7.690422   6.342411   8.134458   8.328895
    20  O    5.480846   5.704577   4.172271   5.894865   6.228122
    21  H    4.884821   4.928396   3.681743   5.390525   5.643936
    22  O    4.854819   5.473999   3.403943   5.462733   5.245029
    23  H    6.246186   6.876468   4.782826   6.616977   6.800128
    24  O    3.641847   4.442978   2.906523   4.523172   3.289699
    25  H    4.545844   5.216043   3.809114   5.460320   4.154315
    26  H    3.789020   4.854523   3.055831   4.506082   3.369577
    27  O    3.648778   3.308979   2.838779   4.393915   4.323846
    28  H    4.386371   3.830587   3.697607   5.196598   4.967779
    29  H    3.223642   2.628689   2.743265   3.862226   4.027090
    30  Cu   3.063758   3.414346   2.032338   3.992199   3.303631
    31  Cl   5.162110   5.155275   4.282476   6.163684   5.235792
                    6          7          8          9         10
     6  H    0.000000
     7  H    1.595667   0.000000
     8  O    3.495441   3.871971   0.000000
     9  O    2.469774   3.674541   2.298032   0.000000
    10  H    3.632319   4.137650   1.970246   2.063971   0.000000
    11  H    3.384414   4.616312   2.711485   0.954617   2.209908
    12  C    3.972409   4.375514   6.291962   5.644941   7.250707
    13  C    5.289285   5.647698   7.041876   6.658311   8.268532
    14  N    6.185640   6.782380   8.047223   7.367370   9.162521
    15  H    5.918234   6.016014   7.678431   7.476359   8.957595
    16  H    5.275495   5.682983   6.482213   6.321586   7.879874
    17  H    6.636674   7.159459   8.804820   8.021845   9.817610
    18  H    6.992775   7.586590   8.537185   7.994792   9.777193
    19  H    5.837357   6.654914   7.720854   6.815192   8.712174
    20  O    3.587275   4.476751   5.953431   4.886270   6.715834
    21  H    3.142605   4.177721   5.101566   4.098537   5.948722
    22  O    3.374881   3.387024   5.481292   5.220499   6.538373
    23  H    4.405741   4.666110   7.108947   6.333522   7.900148
    24  O    3.762853   2.794163   4.036366   5.087102   5.313983
    25  H    4.617795   3.722502   4.631428   5.840977   6.088901
    26  H    3.906841   2.621013   4.648213   5.529792   5.658596
    27  O    2.645888   3.679019   3.212981   2.697492   4.347561
    28  H    3.590523   4.542250   3.454252   3.259953   4.813126
    29  H    2.440017   3.695553   2.776694   1.784746   3.591324
    30  Cu   2.527537   2.533001   3.118589   3.577390   4.474786
    31  Cl   4.688347   4.721903   4.381194   5.253295   6.165110
                   11         12         13         14         15
    11  H    0.000000
    12  C    6.384829   0.000000
    13  C    7.327707   1.538844   0.000000
    14  N    7.924317   2.456811   1.484820   0.000000
    15  H    8.200794   2.175815   1.079072   2.100447   0.000000
    16  H    6.942152   2.160163   1.081081   2.087588   1.771398
    17  H    8.607798   2.801328   2.093648   1.014644   2.358533
    18  H    8.501860   3.343761   2.077742   1.014213   2.493216
    19  H    7.295473   2.551724   2.067033   1.017245   2.937283
    20  O    5.508212   1.384514   2.414224   2.747130   3.335595
    21  H    4.696806   1.943813   2.802485   3.294595   3.773785
    22  O    6.062201   1.351667   2.323470   3.614567   2.639238
    23  H    7.096555   1.093640   2.163484   2.777751   2.446729
    24  O    5.960859   4.661041   5.279196   6.705530   5.361559
    25  H    6.678921   4.899062   5.250489   6.714437   5.203211
    26  H    6.440766   4.903606   5.653623   7.080415   5.640383
    27  O    3.302678   3.479583   4.146537   4.931787   4.994923
    28  H    3.682394   3.900793   4.228534   4.933657   5.093473
    29  H    2.337811   4.230003   5.033718   5.725295   5.903768
    30  Cu   4.423394   3.502229   4.226897   5.465829   4.697348
    31  Cl   5.902040   3.974049   3.822143   5.058865   4.142615
                   16         17         18         19         20
    16  H    0.000000
    17  H    2.944984   0.000000
    18  H    2.318274   1.633934   0.000000
    19  H    2.466193   1.641731   1.644307   0.000000
    20  O    2.754166   3.193168   3.624827   2.290709   0.000000
    21  H    2.774599   3.927468   4.024536   2.792792   0.961126
    22  O    2.561998   4.017312   4.366172   3.792412   2.316147
    23  H    3.053282   2.715920   3.741024   2.962334   2.003632
    24  O    4.994218   7.238457   7.243029   6.882502   5.272522
    25  H    4.889275   7.267195   7.145025   7.003334   5.654371
    26  H    5.532697   7.500717   7.689699   7.291098   5.593124
    27  O    3.665787   5.709185   5.457776   4.521605   2.921776
    28  H    3.541006   5.814695   5.291690   4.534116   3.381814
    29  H    4.608656   6.464073   6.282202   5.210348   3.490226
    30  Cu   3.835170   6.127186   6.031884   5.405866   3.691323
    31  Cl   2.999687   5.882314   5.260427   5.222329   4.417738
                   21         22         23         24         25
    21  H    0.000000
    22  O    2.422391   0.000000
    23  H    2.792998   1.961845   0.000000
    24  O    4.880669   3.333615   5.216719   0.000000
    25  H    5.289527   3.600351   5.484961   0.956593   0.000000
    26  H    5.323648   3.558384   5.273575   0.955559   1.546877
    27  O    1.991172   3.182865   4.426466   4.046251   4.512664
    28  H    2.447847   3.696154   4.934856   4.467051   4.772812
    29  H    2.581642   3.945998   5.084220   4.503176   5.086314
    30  Cu   3.086708   2.466510   4.308830   2.010303   2.547491
    31  Cl   3.856232   3.208726   4.946603   3.012975   2.754717
                   26         27         28         29         30
    26  H    0.000000
    27  O    4.701584   0.000000
    28  H    5.233515   0.957921   0.000000
    29  H    5.103187   0.973373   1.563882   0.000000
    30  Cu   2.693760   2.040067   2.549471   2.585547   0.000000
    31  Cl   3.883317   3.028648   2.780663   3.857815   2.252728
                   31
    31  Cl   0.000000
 Stoichiometry    C4H17ClCuN2O6(2+,2)
 Framework group  C1[X(C4H17ClCuN2O6)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.39D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.096135   -0.582990    1.107084
      2          6           0       -3.424471   -1.007978   -0.327820
      3          7           0       -1.635458   -0.487764    1.320278
      4          1           0       -3.515620   -1.320706    1.778756
      5          1           0       -3.550479    0.376826    1.305483
      6          1           0       -1.253313   -1.423768    1.297570
      7          1           0       -1.490526   -0.183448    2.273014
      8          8           0       -3.258347    0.037374   -1.164748
      9          8           0       -2.605592   -2.105822   -0.653308
     10          1           0       -4.478823   -1.287833   -0.367169
     11          1           0       -3.024430   -2.660205   -1.307929
     12          6           0        2.634604   -0.706330    0.911022
     13          6           0        3.683719   -0.024716    0.015031
     14          7           0        4.680283   -1.040994   -0.407734
     15          1           0        4.192194    0.767528    0.542476
     16          1           0        3.209115    0.364507   -0.874909
     17          1           0        5.313091   -1.297980    0.342608
     18          1           0        5.247031   -0.698790   -1.176057
     19          1           0        4.205747   -1.885827   -0.717347
     20          8           0        2.173420   -1.880028    0.339516
     21          1           0        1.454913   -1.699104   -0.272674
     22          8           0        1.690855    0.222064    1.183837
     23          1           0        3.091349   -0.968432    1.869528
     24          8           0       -0.899301    2.320655    1.183396
     25          1           0       -0.445913    3.102819    0.870782
     26          1           0       -0.972455    2.382099    2.134168
     27          8           0       -0.203918   -0.956356   -1.085919
     28          1           0        0.016923   -0.696237   -1.981006
     29          1           0       -0.977587   -1.545813   -1.123744
     30         29           0       -0.484341    0.671464    0.111345
     31         17           0        0.691039    1.925424   -1.344968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7116890      0.2962577      0.2612469
 Leave Link  202 at Thu Apr  1 10:33:05 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40870-102.76689 -39.78227 -34.86212 -34.85816
 Alpha  occ. eigenvalues --  -34.82611 -19.77439 -19.76693 -19.75686 -19.75686
 Alpha  occ. eigenvalues --  -19.73305 -19.71905 -14.94702 -14.87309 -10.74035
 Alpha  occ. eigenvalues --  -10.72929 -10.67961 -10.66150  -9.84370  -7.49448
 Alpha  occ. eigenvalues --   -7.49097  -7.49080  -4.81054  -3.26292  -3.25520
 Alpha  occ. eigenvalues --   -3.19085  -1.26997  -1.24925  -1.23024  -1.22862
 Alpha  occ. eigenvalues --   -1.18956  -1.16050  -1.14831  -1.09013  -0.88793
 Alpha  occ. eigenvalues --   -0.88680  -0.87723  -0.76983  -0.74593  -0.71006
 Alpha  occ. eigenvalues --   -0.69908  -0.69438  -0.68860  -0.67880  -0.67712
 Alpha  occ. eigenvalues --   -0.64702  -0.63894  -0.62650  -0.61017  -0.60373
 Alpha  occ. eigenvalues --   -0.59458  -0.59267  -0.58686  -0.57923  -0.57749
 Alpha  occ. eigenvalues --   -0.57223  -0.55575  -0.55504  -0.53938  -0.52923
 Alpha  occ. eigenvalues --   -0.51324  -0.50745  -0.49738  -0.48079  -0.47300
 Alpha  occ. eigenvalues --   -0.45255  -0.43402  -0.42641  -0.42550  -0.41702
 Alpha  occ. eigenvalues --   -0.41126  -0.37906  -0.36239  -0.36046
 Alpha virt. eigenvalues --   -0.12892  -0.01025   0.00273   0.01234   0.01830
 Alpha virt. eigenvalues --    0.02452   0.03044   0.03786   0.03912   0.04833
 Alpha virt. eigenvalues --    0.05405   0.05483   0.05659   0.06084   0.06723
 Alpha virt. eigenvalues --    0.07585   0.08076   0.08521   0.08813   0.09024
 Alpha virt. eigenvalues --    0.09880   0.10554   0.11268   0.11370   0.11823
 Alpha virt. eigenvalues --    0.11982   0.12211   0.12545   0.12981   0.13327
 Alpha virt. eigenvalues --    0.13825   0.14148   0.14390   0.14728   0.14910
 Alpha virt. eigenvalues --    0.15131   0.15657   0.16156   0.16208   0.16897
 Alpha virt. eigenvalues --    0.17024   0.17204   0.17896   0.18348   0.19056
 Alpha virt. eigenvalues --    0.19394   0.19647   0.20012   0.20648   0.20782
 Alpha virt. eigenvalues --    0.21081   0.21412   0.22062   0.22565   0.22900
 Alpha virt. eigenvalues --    0.23705   0.23963   0.24021   0.24490   0.25229
 Alpha virt. eigenvalues --    0.25616   0.25841   0.26215   0.26683   0.27063
 Alpha virt. eigenvalues --    0.27238   0.27750   0.28235   0.28482   0.29250
 Alpha virt. eigenvalues --    0.29719   0.30306   0.31161   0.31386   0.31753
 Alpha virt. eigenvalues --    0.32471   0.32636   0.33290   0.33588   0.33946
 Alpha virt. eigenvalues --    0.34394   0.35098   0.35202   0.36070   0.36335
 Alpha virt. eigenvalues --    0.36617   0.37037   0.37284   0.38429   0.38942
 Alpha virt. eigenvalues --    0.39956   0.40397   0.41145   0.42082   0.42889
 Alpha virt. eigenvalues --    0.43386   0.44141   0.44621   0.45490   0.46376
 Alpha virt. eigenvalues --    0.47117   0.48934   0.49309   0.50389   0.51352
 Alpha virt. eigenvalues --    0.53264   0.53524   0.54583   0.55495   0.56003
 Alpha virt. eigenvalues --    0.56713   0.57266   0.57677   0.59350   0.59754
 Alpha virt. eigenvalues --    0.60473   0.61007   0.62428   0.63350   0.63960
 Alpha virt. eigenvalues --    0.65119   0.65913   0.66395   0.67663   0.67924
 Alpha virt. eigenvalues --    0.69382   0.70145   0.70370   0.70934   0.72302
 Alpha virt. eigenvalues --    0.73161   0.73798   0.74685   0.76257   0.77195
 Alpha virt. eigenvalues --    0.78174   0.78748   0.80007   0.81010   0.81509
 Alpha virt. eigenvalues --    0.84439   0.85362   0.86870   0.89361   0.90281
 Alpha virt. eigenvalues --    0.93377   0.95996   0.97357   0.98731   1.01952
 Alpha virt. eigenvalues --    1.02165   1.04242   1.05069   1.05476   1.07518
 Alpha virt. eigenvalues --    1.08866   1.10012   1.10593   1.11158   1.13596
 Alpha virt. eigenvalues --    1.13737   1.14142   1.16236   1.17156   1.18405
 Alpha virt. eigenvalues --    1.18763   1.20495   1.22055   1.22628   1.24230
 Alpha virt. eigenvalues --    1.24894   1.26778   1.27407   1.28211   1.29408
 Alpha virt. eigenvalues --    1.29793   1.31231   1.32376   1.34018   1.35117
 Alpha virt. eigenvalues --    1.36529   1.38718   1.41095   1.41623   1.44375
 Alpha virt. eigenvalues --    1.45378   1.48014   1.50416   1.51054   1.52868
 Alpha virt. eigenvalues --    1.56282   1.57035   1.58075   1.59200   1.59360
 Alpha virt. eigenvalues --    1.60763   1.62060   1.62688   1.63937   1.64851
 Alpha virt. eigenvalues --    1.66813   1.67300   1.68543   1.70150   1.70873
 Alpha virt. eigenvalues --    1.73357   1.74303   1.74584   1.74987   1.76739
 Alpha virt. eigenvalues --    1.77057   1.77614   1.77922   1.80255   1.80978
 Alpha virt. eigenvalues --    1.82209   1.83933   1.84333   1.84803   1.85273
 Alpha virt. eigenvalues --    1.86703   1.88601   1.90000   1.91064   1.92781
 Alpha virt. eigenvalues --    1.94493   1.97681   1.98988   1.99689   2.01899
 Alpha virt. eigenvalues --    2.02924   2.03455   2.04571   2.05544   2.08335
 Alpha virt. eigenvalues --    2.11602   2.12929   2.14308   2.15072   2.15431
 Alpha virt. eigenvalues --    2.16693   2.20786   2.21322   2.23190   2.24996
 Alpha virt. eigenvalues --    2.26794   2.27355   2.29864   2.30012   2.31176
 Alpha virt. eigenvalues --    2.34225   2.35336   2.37407   2.40155   2.44019
 Alpha virt. eigenvalues --    2.46848   2.49728   2.50364   2.54086   2.56465
 Alpha virt. eigenvalues --    2.58645   2.59356   2.60061   2.62397   2.62905
 Alpha virt. eigenvalues --    2.63779   2.66189   2.67522   2.71275   2.72405
 Alpha virt. eigenvalues --    2.73342   2.74375   2.74992   2.76511   2.77442
 Alpha virt. eigenvalues --    2.78589   2.79535   2.80343   2.83258   2.84117
 Alpha virt. eigenvalues --    2.85606   2.87166   2.88879   2.90088   2.91884
 Alpha virt. eigenvalues --    2.93144   2.94674   2.95512   2.97529   2.98365
 Alpha virt. eigenvalues --    3.00888   3.03426   3.04014   3.05666   3.06959
 Alpha virt. eigenvalues --    3.10815   3.13967   3.14641   3.14856   3.17844
 Alpha virt. eigenvalues --    3.18661   3.20874   3.21931   3.23393   3.24266
 Alpha virt. eigenvalues --    3.26129   3.27724   3.30125   3.32311   3.34304
 Alpha virt. eigenvalues --    3.38848   3.39304   3.40143   3.41240   3.42763
 Alpha virt. eigenvalues --    3.45292   3.52412   3.60669   3.63609   3.64990
 Alpha virt. eigenvalues --    3.81126   3.84380   3.90775   3.93591   3.95051
 Alpha virt. eigenvalues --    3.97579   3.97923   3.98387   4.01070   4.01830
 Alpha virt. eigenvalues --    4.03300   4.06608   4.09441   4.09894   4.10379
 Alpha virt. eigenvalues --    4.12911   4.13940   4.18412   4.24436   4.25847
 Alpha virt. eigenvalues --    4.31377   4.32951   4.46344   4.81433   4.82617
 Alpha virt. eigenvalues --    4.84104   4.91652   4.92531   5.17875   5.22033
 Alpha virt. eigenvalues --    5.24991   5.26434   5.27543   5.29692   5.31440
 Alpha virt. eigenvalues --    5.33456   5.55111   5.57770   5.60612   5.64914
 Alpha virt. eigenvalues --    5.72849   5.79907   5.83103   5.86482   5.95061
 Alpha virt. eigenvalues --    6.00765   7.60639   7.60814   7.62750   7.71111
 Alpha virt. eigenvalues --    7.74588  10.06317  10.08020  10.14109  10.22815
 Alpha virt. eigenvalues --   24.13414  24.14697  24.24516  24.28106  26.33783
 Alpha virt. eigenvalues --   26.43378  26.84527  32.91232  36.02369  36.08076
 Alpha virt. eigenvalues --   43.67463  43.71989  43.78601  50.44135  50.44927
 Alpha virt. eigenvalues --   50.49573  50.51124  50.54320  50.54887 185.44749
 Alpha virt. eigenvalues --  217.12047 982.23722
  Beta  occ. eigenvalues -- -325.40866-102.76645 -39.75257 -34.82565 -34.82344
  Beta  occ. eigenvalues --  -34.81846 -19.79504 -19.75486 -19.75463 -19.74633
  Beta  occ. eigenvalues --  -19.73329 -19.71888 -14.94713 -14.87104 -10.73924
  Beta  occ. eigenvalues --  -10.73042 -10.68175 -10.65951  -9.84327  -7.49249
  Beta  occ. eigenvalues --   -7.49104  -7.49073  -4.74470  -3.17069  -3.15906
  Beta  occ. eigenvalues --   -3.15624  -1.27989  -1.24800  -1.22576  -1.22327
  Beta  occ. eigenvalues --   -1.19293  -1.16079  -1.13942  -1.08432  -0.89909
  Beta  occ. eigenvalues --   -0.88384  -0.86297  -0.78087  -0.73637  -0.70497
  Beta  occ. eigenvalues --   -0.70112  -0.69170  -0.69111  -0.66739  -0.66333
  Beta  occ. eigenvalues --   -0.63735  -0.63444  -0.61281  -0.60497  -0.59825
  Beta  occ. eigenvalues --   -0.57756  -0.57177  -0.56855  -0.56364  -0.55570
  Beta  occ. eigenvalues --   -0.55208  -0.53683  -0.52779  -0.52322  -0.51235
  Beta  occ. eigenvalues --   -0.50449  -0.48800  -0.47916  -0.47730  -0.46811
  Beta  occ. eigenvalues --   -0.45027  -0.44157  -0.42726  -0.40547  -0.40335
  Beta  occ. eigenvalues --   -0.39614  -0.36098  -0.35922
  Beta virt. eigenvalues --   -0.11499  -0.06113  -0.00885   0.00282   0.01242
  Beta virt. eigenvalues --    0.01823   0.02462   0.03054   0.03808   0.03989
  Beta virt. eigenvalues --    0.04864   0.05469   0.05497   0.05789   0.06118
  Beta virt. eigenvalues --    0.06705   0.07642   0.08076   0.08607   0.08893
  Beta virt. eigenvalues --    0.09004   0.10037   0.10555   0.11383   0.11420
  Beta virt. eigenvalues --    0.11915   0.11951   0.12359   0.12507   0.13055
  Beta virt. eigenvalues --    0.13397   0.14014   0.14101   0.14428   0.14749
  Beta virt. eigenvalues --    0.14946   0.15069   0.15677   0.16071   0.16174
  Beta virt. eigenvalues --    0.16857   0.17029   0.17226   0.17951   0.18407
  Beta virt. eigenvalues --    0.19073   0.19405   0.19607   0.19960   0.20661
  Beta virt. eigenvalues --    0.20818   0.21114   0.21422   0.22112   0.22641
  Beta virt. eigenvalues --    0.22962   0.23660   0.23964   0.24119   0.24522
  Beta virt. eigenvalues --    0.25269   0.25698   0.25902   0.26198   0.26656
  Beta virt. eigenvalues --    0.27185   0.27371   0.27541   0.28250   0.28352
  Beta virt. eigenvalues --    0.29225   0.29820   0.30358   0.31152   0.31432
  Beta virt. eigenvalues --    0.31758   0.32432   0.33076   0.33211   0.33797
  Beta virt. eigenvalues --    0.34175   0.34549   0.35058   0.35347   0.35897
  Beta virt. eigenvalues --    0.36334   0.36726   0.37083   0.37228   0.38681
  Beta virt. eigenvalues --    0.39054   0.40096   0.40521   0.41256   0.41788
  Beta virt. eigenvalues --    0.42798   0.43497   0.44285   0.44574   0.45639
  Beta virt. eigenvalues --    0.46451   0.47213   0.48790   0.49443   0.50543
  Beta virt. eigenvalues --    0.51542   0.53249   0.53286   0.54712   0.55673
  Beta virt. eigenvalues --    0.56101   0.56647   0.57329   0.57753   0.59412
  Beta virt. eigenvalues --    0.59819   0.60554   0.61150   0.62424   0.63409
  Beta virt. eigenvalues --    0.64200   0.65202   0.66024   0.66662   0.67707
  Beta virt. eigenvalues --    0.67960   0.69488   0.70157   0.70247   0.70933
  Beta virt. eigenvalues --    0.72145   0.73323   0.73952   0.74780   0.76214
  Beta virt. eigenvalues --    0.77240   0.78238   0.79019   0.79920   0.81146
  Beta virt. eigenvalues --    0.81657   0.84481   0.85351   0.86808   0.89502
  Beta virt. eigenvalues --    0.90663   0.94046   0.95945   0.97537   0.99221
  Beta virt. eigenvalues --    1.01024   1.02077   1.04272   1.05195   1.05671
  Beta virt. eigenvalues --    1.07523   1.09418   1.09982   1.11099   1.11303
  Beta virt. eigenvalues --    1.13719   1.13836   1.14318   1.16427   1.17486
  Beta virt. eigenvalues --    1.17937   1.18887   1.20599   1.22068   1.23077
  Beta virt. eigenvalues --    1.24455   1.25161   1.27348   1.27863   1.28293
  Beta virt. eigenvalues --    1.29629   1.30400   1.31506   1.32214   1.33695
  Beta virt. eigenvalues --    1.34903   1.36133   1.38731   1.40644   1.41437
  Beta virt. eigenvalues --    1.44534   1.45505   1.48425   1.50620   1.51335
  Beta virt. eigenvalues --    1.52931   1.56327   1.57139   1.58019   1.59018
  Beta virt. eigenvalues --    1.59419   1.60763   1.62304   1.63097   1.64222
  Beta virt. eigenvalues --    1.64851   1.66815   1.67300   1.68546   1.70358
  Beta virt. eigenvalues --    1.71210   1.73336   1.73952   1.74763   1.75201
  Beta virt. eigenvalues --    1.76597   1.77067   1.77910   1.78573   1.80266
  Beta virt. eigenvalues --    1.81360   1.82494   1.83878   1.84309   1.84967
  Beta virt. eigenvalues --    1.85279   1.87092   1.88636   1.90035   1.91416
  Beta virt. eigenvalues --    1.93052   1.94342   1.97888   1.98823   2.00199
  Beta virt. eigenvalues --    2.02321   2.03172   2.04105   2.04859   2.05997
  Beta virt. eigenvalues --    2.09014   2.11493   2.12585   2.14374   2.15228
  Beta virt. eigenvalues --    2.15750   2.17109   2.21242   2.21717   2.23695
  Beta virt. eigenvalues --    2.25510   2.26727   2.28332   2.29879   2.30643
  Beta virt. eigenvalues --    2.31162   2.35380   2.35943   2.37698   2.40238
  Beta virt. eigenvalues --    2.44326   2.47109   2.49985   2.50426   2.54587
  Beta virt. eigenvalues --    2.55947   2.58566   2.59473   2.59925   2.62600
  Beta virt. eigenvalues --    2.63412   2.63880   2.66460   2.67520   2.71619
  Beta virt. eigenvalues --    2.72895   2.73569   2.73946   2.75026   2.77203
  Beta virt. eigenvalues --    2.77299   2.78458   2.79967   2.80305   2.82803
  Beta virt. eigenvalues --    2.83734   2.85912   2.87134   2.88292   2.90412
  Beta virt. eigenvalues --    2.91673   2.93029   2.94172   2.96040   2.98787
  Beta virt. eigenvalues --    2.99545   3.00540   3.01695   3.04031   3.06523
  Beta virt. eigenvalues --    3.08158   3.10609   3.12677   3.14359   3.15483
  Beta virt. eigenvalues --    3.18571   3.19234   3.20831   3.21472   3.22948
  Beta virt. eigenvalues --    3.24511   3.25746   3.28505   3.30832   3.31986
  Beta virt. eigenvalues --    3.35290   3.37351   3.40110   3.40961   3.41268
  Beta virt. eigenvalues --    3.42066   3.46210   3.53382   3.60253   3.63338
  Beta virt. eigenvalues --    3.65182   3.81619   3.84671   3.92126   3.93424
  Beta virt. eigenvalues --    3.95331   3.97361   3.98170   3.99029   4.02390
  Beta virt. eigenvalues --    4.04411   4.05479   4.08523   4.09925   4.10652
  Beta virt. eigenvalues --    4.11885   4.15192   4.17137   4.19320   4.24489
  Beta virt. eigenvalues --    4.27523   4.31983   4.32430   4.46891   4.81419
  Beta virt. eigenvalues --    4.82599   4.84230   4.91468   4.92690   5.18443
  Beta virt. eigenvalues --    5.21813   5.25666   5.26894   5.28161   5.29681
  Beta virt. eigenvalues --    5.30307   5.33366   5.54837   5.58157   5.60955
  Beta virt. eigenvalues --    5.65062   5.73691   5.79130   5.83197   5.86600
  Beta virt. eigenvalues --    5.95573   6.00356   7.62470   7.62631   7.64278
  Beta virt. eigenvalues --    7.73639   7.85257  10.06696  10.10125  10.17810
  Beta virt. eigenvalues --   10.25772  24.13334  24.14767  24.24344  24.28272
  Beta virt. eigenvalues --   26.33783  26.43391  26.84666  32.94113  36.02361
  Beta virt. eigenvalues --   36.08249  43.69206  43.74893  43.80933  50.42766
  Beta virt. eigenvalues --   50.46140  50.49661  50.51389  50.54306  50.55051
  Beta virt. eigenvalues --  185.45767 217.12079 982.23913
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.774893  -0.843998   0.050607   0.392556   0.395329  -0.058153
     2  C   -0.843998   6.539184  -0.048369  -0.035780  -0.052892  -0.000991
     3  N    0.050607  -0.048369   6.968044  -0.086791  -0.029383   0.307725
     4  H    0.392556  -0.035780  -0.086791   0.485899  -0.014490   0.006212
     5  H    0.395329  -0.052892  -0.029383  -0.014490   0.445414   0.005798
     6  H   -0.058153  -0.000991   0.307725   0.006212   0.005798   0.407027
     7  H   -0.008705  -0.024437   0.312947  -0.004608   0.001980  -0.014678
     8  O   -0.144403   0.324234  -0.016038   0.011921  -0.008944   0.002583
     9  O    0.003181  -0.031961  -0.004018  -0.002804   0.009068   0.010689
    10  H    0.039020   0.274894   0.011334  -0.021446  -0.009746  -0.002468
    11  H   -0.056034   0.086534  -0.009651   0.005417  -0.001000   0.001664
    12  C   -0.013543   0.005120  -0.009038  -0.000383   0.001267   0.014107
    13  C    0.002125   0.000893   0.004300   0.000014  -0.000677  -0.006803
    14  N    0.000024   0.000016   0.000007  -0.000022   0.000033   0.000148
    15  H    0.000082  -0.000363   0.001433   0.000007   0.000020  -0.000138
    16  H    0.003646  -0.003270  -0.005936  -0.000021   0.000192   0.000435
    17  H    0.000082  -0.000024   0.000103   0.000001   0.000000   0.000007
    18  H   -0.000126   0.000107  -0.000002  -0.000005   0.000002  -0.000021
    19  H    0.000011  -0.000139   0.000081   0.000016   0.000005   0.000119
    20  O    0.002205  -0.001756  -0.001161   0.000260  -0.000062   0.000001
    21  H   -0.008009   0.014067   0.002288  -0.000956   0.000056  -0.002948
    22  O   -0.003003   0.002161   0.004717  -0.000165   0.000144  -0.003357
    23  H   -0.002358   0.002096  -0.000051  -0.000216   0.000222   0.000506
    24  O    0.010015  -0.005346  -0.044254   0.000052   0.005440   0.003650
    25  H   -0.000747  -0.002763  -0.005085  -0.000143   0.000462  -0.000786
    26  H    0.004863  -0.002747   0.004083   0.000028  -0.000871   0.000361
    27  O    0.028703   0.001177  -0.045913   0.002073  -0.001166   0.014142
    28  H   -0.014698   0.019537  -0.003872  -0.000219   0.000142   0.002499
    29  H   -0.035630  -0.001622   0.001922  -0.000682   0.002202  -0.005318
    30  Cu  -0.157045   0.004766  -0.310784   0.020360  -0.000224   0.047205
    31  Cl  -0.084964   0.068252  -0.008851  -0.001084   0.001089  -0.000539
               7          8          9         10         11         12
     1  C   -0.008705  -0.144403   0.003181   0.039020  -0.056034  -0.013543
     2  C   -0.024437   0.324234  -0.031961   0.274894   0.086534   0.005120
     3  N    0.312947  -0.016038  -0.004018   0.011334  -0.009651  -0.009038
     4  H   -0.004608   0.011921  -0.002804  -0.021446   0.005417  -0.000383
     5  H    0.001980  -0.008944   0.009068  -0.009746  -0.001000   0.001267
     6  H   -0.014678   0.002583   0.010689  -0.002468   0.001664   0.014107
     7  H    0.343389   0.001240   0.002813   0.001579  -0.000959  -0.005367
     8  O    0.001240   7.940752  -0.068298  -0.034476  -0.004513   0.000719
     9  O    0.002813  -0.068298   8.221983  -0.043348   0.253149   0.003941
    10  H    0.001579  -0.034476  -0.043348   0.500180  -0.013764   0.000283
    11  H   -0.000959  -0.004513   0.253149  -0.013764   0.393475   0.000222
    12  C   -0.005367   0.000719   0.003941   0.000283   0.000222   6.421837
    13  C    0.001262  -0.000186  -0.001126  -0.000022  -0.000288  -0.633811
    14  N    0.000040  -0.000003  -0.000008   0.000006   0.000037   0.023764
    15  H    0.000376  -0.000006   0.000036  -0.000023   0.000001  -0.033231
    16  H    0.000053   0.000041   0.000441   0.000026   0.000159   0.039887
    17  H    0.000029  -0.000001  -0.000006   0.000002   0.000001   0.004845
    18  H    0.000005   0.000000  -0.000011   0.000001  -0.000002  -0.005272
    19  H   -0.000003  -0.000001   0.000062  -0.000007   0.000014   0.020103
    20  O   -0.000675  -0.000110   0.000691  -0.000042   0.000059   0.341180
    21  H    0.000170   0.000944  -0.007774   0.000403  -0.000106  -0.014714
    22  O   -0.001001  -0.000131  -0.000539   0.000041  -0.000039   0.036291
    23  H   -0.001047   0.000097   0.000351   0.000046   0.000068   0.415115
    24  O   -0.004899   0.001626   0.000712  -0.000214  -0.000024  -0.003301
    25  H    0.002614   0.000068  -0.000044  -0.000090   0.000029  -0.000886
    26  H   -0.002159  -0.000859  -0.000013   0.000073   0.000071   0.001115
    27  O   -0.003954   0.001617   0.009054   0.000583  -0.004027   0.014539
    28  H   -0.001218   0.001731  -0.012157   0.000683  -0.000275   0.026231
    29  H    0.001875  -0.013231   0.029664   0.001510  -0.000414   0.016252
    30  Cu   0.019252   0.052774   0.003704  -0.008493   0.000744  -0.323820
    31  Cl  -0.007587  -0.006060  -0.000014  -0.000310   0.000226   0.169718
              13         14         15         16         17         18
     1  C    0.002125   0.000024   0.000082   0.003646   0.000082  -0.000126
     2  C    0.000893   0.000016  -0.000363  -0.003270  -0.000024   0.000107
     3  N    0.004300   0.000007   0.001433  -0.005936   0.000103  -0.000002
     4  H    0.000014  -0.000022   0.000007  -0.000021   0.000001  -0.000005
     5  H   -0.000677   0.000033   0.000020   0.000192   0.000000   0.000002
     6  H   -0.006803   0.000148  -0.000138   0.000435   0.000007  -0.000021
     7  H    0.001262   0.000040   0.000376   0.000053   0.000029   0.000005
     8  O   -0.000186  -0.000003  -0.000006   0.000041  -0.000001   0.000000
     9  O   -0.001126  -0.000008   0.000036   0.000441  -0.000006  -0.000011
    10  H   -0.000022   0.000006  -0.000023   0.000026   0.000002   0.000001
    11  H   -0.000288   0.000037   0.000001   0.000159   0.000001  -0.000002
    12  C   -0.633811   0.023764  -0.033231   0.039887   0.004845  -0.005272
    13  C    6.817309  -0.151691   0.378232   0.192732  -0.015199   0.022144
    14  N   -0.151691   6.282882  -0.032102   0.042494   0.367268   0.329532
    15  H    0.378232  -0.032102   0.429164  -0.029490  -0.004724  -0.001133
    16  H    0.192732   0.042494  -0.029490   0.529755   0.001359  -0.012621
    17  H   -0.015199   0.367268  -0.004724   0.001359   0.320606  -0.012562
    18  H    0.022144   0.329532  -0.001133  -0.012621  -0.012562   0.326995
    19  H   -0.009046   0.325096   0.006760  -0.013064  -0.022214  -0.015331
    20  O   -0.198376  -0.017766   0.016374  -0.021592  -0.001192   0.000120
    21  H    0.003444  -0.007119  -0.002332  -0.006785   0.001172   0.001362
    22  O   -0.026383  -0.002925  -0.000116  -0.007221  -0.001349   0.001042
    23  H   -0.091866   0.006071  -0.009847   0.011369  -0.005170   0.002260
    24  O   -0.000096   0.000266  -0.000662   0.002618   0.000021   0.000015
    25  H    0.002292  -0.000066   0.000207  -0.001401  -0.000021   0.000065
    26  H   -0.000796   0.000186   0.000007   0.000621   0.000023  -0.000014
    27  O   -0.001270  -0.000459   0.000790  -0.003448  -0.000090   0.000095
    28  H   -0.012613   0.000374  -0.001055   0.003112   0.000075  -0.000078
    29  H   -0.001920  -0.000186   0.000173   0.000315  -0.000160   0.000060
    30  Cu   0.132234  -0.010439   0.001150  -0.008545   0.000380  -0.001543
    31  Cl  -0.107067   0.007764  -0.000651   0.057475  -0.000193   0.000019
              19         20         21         22         23         24
     1  C    0.000011   0.002205  -0.008009  -0.003003  -0.002358   0.010015
     2  C   -0.000139  -0.001756   0.014067   0.002161   0.002096  -0.005346
     3  N    0.000081  -0.001161   0.002288   0.004717  -0.000051  -0.044254
     4  H    0.000016   0.000260  -0.000956  -0.000165  -0.000216   0.000052
     5  H    0.000005  -0.000062   0.000056   0.000144   0.000222   0.005440
     6  H    0.000119   0.000001  -0.002948  -0.003357   0.000506   0.003650
     7  H   -0.000003  -0.000675   0.000170  -0.001001  -0.001047  -0.004899
     8  O   -0.000001  -0.000110   0.000944  -0.000131   0.000097   0.001626
     9  O    0.000062   0.000691  -0.007774  -0.000539   0.000351   0.000712
    10  H   -0.000007  -0.000042   0.000403   0.000041   0.000046  -0.000214
    11  H    0.000014   0.000059  -0.000106  -0.000039   0.000068  -0.000024
    12  C    0.020103   0.341180  -0.014714   0.036291   0.415115  -0.003301
    13  C   -0.009046  -0.198376   0.003444  -0.026383  -0.091866  -0.000096
    14  N    0.325096  -0.017766  -0.007119  -0.002925   0.006071   0.000266
    15  H    0.006760   0.016374  -0.002332  -0.000116  -0.009847  -0.000662
    16  H   -0.013064  -0.021592  -0.006785  -0.007221   0.011369   0.002618
    17  H   -0.022214  -0.001192   0.001172  -0.001349  -0.005170   0.000021
    18  H   -0.015331   0.000120   0.001362   0.001042   0.002260   0.000015
    19  H    0.340577   0.025967  -0.006479   0.001913  -0.001905  -0.000036
    20  O    0.025967   7.967522   0.302033  -0.038090  -0.078867  -0.000318
    21  H   -0.006479   0.302033   0.341935  -0.018438   0.003992   0.000184
    22  O    0.001913  -0.038090  -0.018438   7.977183  -0.044459  -0.022521
    23  H   -0.001905  -0.078867   0.003992  -0.044459   0.527580   0.000693
    24  O   -0.000036  -0.000318   0.000184  -0.022521   0.000693   7.647551
    25  H    0.000063  -0.000375   0.000409  -0.002156   0.000503   0.320520
    26  H   -0.000009   0.000031  -0.000003  -0.000483  -0.000366   0.339455
    27  O   -0.000649   0.019238  -0.005173  -0.019902   0.002273   0.005805
    28  H   -0.000884  -0.007633   0.007532  -0.001749   0.000867  -0.000034
    29  H    0.000633  -0.011174  -0.002242   0.000734   0.001860  -0.001073
    30  Cu  -0.000658   0.000134   0.005086   0.142639  -0.027874   0.184879
    31  Cl   0.000144  -0.002489  -0.008953  -0.038433   0.011043  -0.065065
              25         26         27         28         29         30
     1  C   -0.000747   0.004863   0.028703  -0.014698  -0.035630  -0.157045
     2  C   -0.002763  -0.002747   0.001177   0.019537  -0.001622   0.004766
     3  N   -0.005085   0.004083  -0.045913  -0.003872   0.001922  -0.310784
     4  H   -0.000143   0.000028   0.002073  -0.000219  -0.000682   0.020360
     5  H    0.000462  -0.000871  -0.001166   0.000142   0.002202  -0.000224
     6  H   -0.000786   0.000361   0.014142   0.002499  -0.005318   0.047205
     7  H    0.002614  -0.002159  -0.003954  -0.001218   0.001875   0.019252
     8  O    0.000068  -0.000859   0.001617   0.001731  -0.013231   0.052774
     9  O   -0.000044  -0.000013   0.009054  -0.012157   0.029664   0.003704
    10  H   -0.000090   0.000073   0.000583   0.000683   0.001510  -0.008493
    11  H    0.000029   0.000071  -0.004027  -0.000275  -0.000414   0.000744
    12  C   -0.000886   0.001115   0.014539   0.026231   0.016252  -0.323820
    13  C    0.002292  -0.000796  -0.001270  -0.012613  -0.001920   0.132234
    14  N   -0.000066   0.000186  -0.000459   0.000374  -0.000186  -0.010439
    15  H    0.000207   0.000007   0.000790  -0.001055   0.000173   0.001150
    16  H   -0.001401   0.000621  -0.003448   0.003112   0.000315  -0.008545
    17  H   -0.000021   0.000023  -0.000090   0.000075  -0.000160   0.000380
    18  H    0.000065  -0.000014   0.000095  -0.000078   0.000060  -0.001543
    19  H    0.000063  -0.000009  -0.000649  -0.000884   0.000633  -0.000658
    20  O   -0.000375   0.000031   0.019238  -0.007633  -0.011174   0.000134
    21  H    0.000409  -0.000003  -0.005173   0.007532  -0.002242   0.005086
    22  O   -0.002156  -0.000483  -0.019902  -0.001749   0.000734   0.142639
    23  H    0.000503  -0.000366   0.002273   0.000867   0.001860  -0.027874
    24  O    0.320520   0.339455   0.005805  -0.000034  -0.001073   0.184879
    25  H    0.356962  -0.026661  -0.000597  -0.001839   0.000839   0.012128
    26  H   -0.026661   0.357565  -0.000040   0.000380  -0.000586  -0.032158
    27  O   -0.000597  -0.000040   7.789208   0.268157   0.283629   0.127793
    28  H   -0.001839   0.000380   0.268157   0.405913  -0.006048  -0.009017
    29  H    0.000839  -0.000586   0.283629  -0.006048   0.355000  -0.004766
    30  Cu   0.012128  -0.032158   0.127793  -0.009017  -0.004766  29.143507
    31  Cl   0.027917   0.002719  -0.062658   0.057688   0.020803  -0.153517
              31
     1  C   -0.084964
     2  C    0.068252
     3  N   -0.008851
     4  H   -0.001084
     5  H    0.001089
     6  H   -0.000539
     7  H   -0.007587
     8  O   -0.006060
     9  O   -0.000014
    10  H   -0.000310
    11  H    0.000226
    12  C    0.169718
    13  C   -0.107067
    14  N    0.007764
    15  H   -0.000651
    16  H    0.057475
    17  H   -0.000193
    18  H    0.000019
    19  H    0.000144
    20  O   -0.002489
    21  H   -0.008953
    22  O   -0.038433
    23  H    0.011043
    24  O   -0.065065
    25  H    0.027917
    26  H    0.002719
    27  O   -0.062658
    28  H    0.057688
    29  H    0.020803
    30  Cu  -0.153517
    31  Cl  17.657249
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.071010   0.028822  -0.039477   0.004839  -0.005032   0.004896
     2  C    0.028822  -0.069363  -0.002261  -0.010052   0.015756   0.005865
     3  N   -0.039477  -0.002261   0.118068   0.007326  -0.003645  -0.009991
     4  H    0.004839  -0.010052   0.007326   0.010535  -0.004320  -0.005024
     5  H   -0.005032   0.015756  -0.003645  -0.004320   0.003487   0.003313
     6  H    0.004896   0.005865  -0.009991  -0.005024   0.003313   0.003538
     7  H    0.003417  -0.003929  -0.000029   0.000601  -0.000931  -0.002268
     8  O    0.008212  -0.070681   0.019155   0.000562  -0.007825  -0.004231
     9  O    0.009313   0.019103  -0.002898  -0.001382  -0.000171   0.000036
    10  H   -0.006856  -0.013464   0.008734   0.006687  -0.007119  -0.003743
    11  H    0.000328  -0.000515  -0.000359   0.000102  -0.000065   0.000063
    12  C    0.001633  -0.001267   0.001677   0.000030   0.000030  -0.000381
    13  C   -0.000728   0.000352  -0.001156  -0.000004  -0.000045   0.001122
    14  N    0.000068  -0.000022   0.000012   0.000000   0.000000  -0.000105
    15  H   -0.000121   0.000010  -0.000094  -0.000001   0.000005   0.000188
    16  H    0.000553  -0.000207  -0.000264   0.000013  -0.000023  -0.000268
    17  H    0.000002  -0.000005  -0.000013   0.000000   0.000000   0.000022
    18  H    0.000003   0.000003   0.000011  -0.000001   0.000000  -0.000027
    19  H   -0.000026   0.000005  -0.000018   0.000002  -0.000001   0.000053
    20  O   -0.000871   0.000644  -0.000363  -0.000019   0.000043   0.001083
    21  H    0.000140  -0.000151   0.000336  -0.000072   0.000035  -0.000092
    22  O    0.000923  -0.000385   0.004842   0.000032  -0.000054  -0.001126
    23  H    0.000694  -0.000128   0.000651  -0.000005  -0.000001  -0.001410
    24  O    0.006420  -0.001886  -0.013117  -0.000275   0.000251   0.000281
    25  H    0.000670  -0.000564   0.000453   0.000004  -0.000116  -0.000098
    26  H   -0.000961   0.000188   0.000086  -0.000082   0.000227   0.000284
    27  O    0.008090   0.000203  -0.019399  -0.000787   0.000492   0.003393
    28  H   -0.000411   0.001121   0.000012  -0.000119   0.000171   0.000472
    29  H   -0.003431  -0.004641   0.006539   0.001368  -0.000904  -0.003016
    30  Cu   0.002686  -0.013117   0.013779   0.001252  -0.004160  -0.002434
    31  Cl  -0.007749   0.004368   0.009951  -0.000105   0.000609   0.001413
               7          8          9         10         11         12
     1  C    0.003417   0.008212   0.009313  -0.006856   0.000328   0.001633
     2  C   -0.003929  -0.070681   0.019103  -0.013464  -0.000515  -0.001267
     3  N   -0.000029   0.019155  -0.002898   0.008734  -0.000359   0.001677
     4  H    0.000601   0.000562  -0.001382   0.006687   0.000102   0.000030
     5  H   -0.000931  -0.007825  -0.000171  -0.007119  -0.000065   0.000030
     6  H   -0.002268  -0.004231   0.000036  -0.003743   0.000063  -0.000381
     7  H   -0.002119   0.002051   0.000516   0.001451   0.000054  -0.000167
     8  O    0.002051   0.970346  -0.003834  -0.011394  -0.001135  -0.000049
     9  O    0.000516  -0.003834  -0.029098   0.000060   0.001761  -0.000049
    10  H    0.001451  -0.011394   0.000060   0.105711  -0.000969  -0.000068
    11  H    0.000054  -0.001135   0.001761  -0.000969   0.000007   0.000118
    12  C   -0.000167  -0.000049  -0.000049  -0.000068   0.000118   0.128299
    13  C    0.000660   0.000027   0.000056   0.000044  -0.000058   0.021867
    14  N   -0.000042  -0.000001   0.000000  -0.000001   0.000005  -0.015582
    15  H    0.000094   0.000007  -0.000003   0.000001  -0.000004   0.003152
    16  H   -0.000058   0.000003   0.000075   0.000003   0.000012  -0.020795
    17  H    0.000013   0.000000   0.000000   0.000000  -0.000001   0.001862
    18  H   -0.000011  -0.000001   0.000000   0.000000   0.000001  -0.000739
    19  H    0.000018   0.000003   0.000000   0.000001  -0.000001   0.002325
    20  O   -0.000004   0.000010   0.000008  -0.000011  -0.000054  -0.026020
    21  H    0.000097  -0.000237  -0.000176  -0.000078  -0.000043  -0.002807
    22  O    0.000140   0.000008  -0.000014  -0.000008   0.000018   0.010449
    23  H   -0.000731  -0.000027  -0.000017  -0.000012   0.000024  -0.046439
    24  O    0.000311  -0.000696   0.000209  -0.000040   0.000005  -0.003248
    25  H    0.000147   0.000100   0.000007   0.000033   0.000003  -0.000030
    26  H    0.000180  -0.000325  -0.000030  -0.000101  -0.000004   0.000422
    27  O   -0.000228  -0.005993   0.000730  -0.000887   0.000100  -0.006799
    28  H   -0.000092  -0.000737  -0.000074  -0.000320   0.000041   0.001262
    29  H    0.000010   0.005083   0.002410   0.002866  -0.000156  -0.001359
    30  Cu   0.001612   0.020628   0.001246   0.001836  -0.000114  -0.007486
    31  Cl  -0.000227  -0.000605  -0.000490  -0.000300   0.000015   0.029455
              13         14         15         16         17         18
     1  C   -0.000728   0.000068  -0.000121   0.000553   0.000002   0.000003
     2  C    0.000352  -0.000022   0.000010  -0.000207  -0.000005   0.000003
     3  N   -0.001156   0.000012  -0.000094  -0.000264  -0.000013   0.000011
     4  H   -0.000004   0.000000  -0.000001   0.000013   0.000000  -0.000001
     5  H   -0.000045   0.000000   0.000005  -0.000023   0.000000   0.000000
     6  H    0.001122  -0.000105   0.000188  -0.000268   0.000022  -0.000027
     7  H    0.000660  -0.000042   0.000094  -0.000058   0.000013  -0.000011
     8  O    0.000027  -0.000001   0.000007   0.000003   0.000000  -0.000001
     9  O    0.000056   0.000000  -0.000003   0.000075   0.000000   0.000000
    10  H    0.000044  -0.000001   0.000001   0.000003   0.000000   0.000000
    11  H   -0.000058   0.000005  -0.000004   0.000012  -0.000001   0.000001
    12  C    0.021867  -0.015582   0.003152  -0.020795   0.001862  -0.000739
    13  C   -0.200781   0.030066  -0.006358   0.027232  -0.002617   0.001227
    14  N    0.030066  -0.010396   0.001162  -0.004892   0.000586   0.000157
    15  H   -0.006358   0.001162   0.002398   0.000960  -0.000381   0.000124
    16  H    0.027232  -0.004892   0.000960  -0.000434   0.000351  -0.000071
    17  H   -0.002617   0.000586  -0.000381   0.000351   0.000158  -0.000027
    18  H    0.001227   0.000157   0.000124  -0.000071  -0.000027  -0.001697
    19  H   -0.003058   0.000010  -0.000202   0.000430  -0.000097  -0.000143
    20  O   -0.005964   0.000847  -0.000423   0.000400  -0.000268   0.000267
    21  H    0.001900  -0.000155  -0.000101  -0.000097  -0.000058   0.000008
    22  O    0.039453  -0.000401   0.002077  -0.002488   0.000127  -0.000392
    23  H    0.055460  -0.009032   0.005511  -0.005062   0.001081  -0.000862
    24  O    0.001123   0.000000  -0.000048   0.000370   0.000003  -0.000001
    25  H    0.000089  -0.000018   0.000083  -0.000167   0.000001  -0.000004
    26  H   -0.000212  -0.000002  -0.000004  -0.000058   0.000000  -0.000001
    27  O    0.002184   0.000031  -0.000044   0.000799  -0.000002   0.000012
    28  H   -0.000566  -0.000043   0.000066  -0.000486  -0.000005   0.000001
    29  H    0.001256  -0.000252   0.000141  -0.000708   0.000017  -0.000036
    30  Cu  -0.003921   0.002664  -0.002094   0.010173  -0.000073   0.000150
    31  Cl  -0.016200  -0.000133  -0.000355  -0.004030  -0.000114   0.000204
              19         20         21         22         23         24
     1  C   -0.000026  -0.000871   0.000140   0.000923   0.000694   0.006420
     2  C    0.000005   0.000644  -0.000151  -0.000385  -0.000128  -0.001886
     3  N   -0.000018  -0.000363   0.000336   0.004842   0.000651  -0.013117
     4  H    0.000002  -0.000019  -0.000072   0.000032  -0.000005  -0.000275
     5  H   -0.000001   0.000043   0.000035  -0.000054  -0.000001   0.000251
     6  H    0.000053   0.001083  -0.000092  -0.001126  -0.001410   0.000281
     7  H    0.000018  -0.000004   0.000097   0.000140  -0.000731   0.000311
     8  O    0.000003   0.000010  -0.000237   0.000008  -0.000027  -0.000696
     9  O    0.000000   0.000008  -0.000176  -0.000014  -0.000017   0.000209
    10  H    0.000001  -0.000011  -0.000078  -0.000008  -0.000012  -0.000040
    11  H   -0.000001  -0.000054  -0.000043   0.000018   0.000024   0.000005
    12  C    0.002325  -0.026020  -0.002807   0.010449  -0.046439  -0.003248
    13  C   -0.003058  -0.005964   0.001900   0.039453   0.055460   0.001123
    14  N    0.000010   0.000847  -0.000155  -0.000401  -0.009032   0.000000
    15  H   -0.000202  -0.000423  -0.000101   0.002077   0.005511  -0.000048
    16  H    0.000430   0.000400  -0.000097  -0.002488  -0.005062   0.000370
    17  H   -0.000097  -0.000268  -0.000058   0.000127   0.001081   0.000003
    18  H   -0.000143   0.000267   0.000008  -0.000392  -0.000862  -0.000001
    19  H   -0.000007  -0.000113   0.000101   0.000229   0.001645  -0.000006
    20  O   -0.000113   0.014661   0.003585   0.003976   0.012034   0.000057
    21  H    0.000101   0.003585  -0.003685   0.000619  -0.000267  -0.000008
    22  O    0.000229   0.003976   0.000619  -1.010262   0.015599  -0.000072
    23  H    0.001645   0.012034  -0.000267   0.015599  -0.124169  -0.000361
    24  O   -0.000006   0.000057  -0.000008  -0.000072  -0.000361   0.094696
    25  H    0.000004  -0.000038  -0.000004  -0.000424  -0.000088  -0.002567
    26  H    0.000000  -0.000029  -0.000031   0.000147   0.000084  -0.003627
    27  O   -0.000029   0.000900  -0.000787   0.000758  -0.000291   0.003766
    28  H    0.000013  -0.000139   0.000139   0.000045   0.000015  -0.000247
    29  H    0.000086   0.000338   0.000455  -0.000333  -0.000564  -0.000585
    30  Cu  -0.000528  -0.001038   0.000740   0.003736   0.006180  -0.026689
    31  Cl  -0.000001  -0.002830   0.000473   0.016493   0.002914  -0.024873
              25         26         27         28         29         30
     1  C    0.000670  -0.000961   0.008090  -0.000411  -0.003431   0.002686
     2  C   -0.000564   0.000188   0.000203   0.001121  -0.004641  -0.013117
     3  N    0.000453   0.000086  -0.019399   0.000012   0.006539   0.013779
     4  H    0.000004  -0.000082  -0.000787  -0.000119   0.001368   0.001252
     5  H   -0.000116   0.000227   0.000492   0.000171  -0.000904  -0.004160
     6  H   -0.000098   0.000284   0.003393   0.000472  -0.003016  -0.002434
     7  H    0.000147   0.000180  -0.000228  -0.000092   0.000010   0.001612
     8  O    0.000100  -0.000325  -0.005993  -0.000737   0.005083   0.020628
     9  O    0.000007  -0.000030   0.000730  -0.000074   0.002410   0.001246
    10  H    0.000033  -0.000101  -0.000887  -0.000320   0.002866   0.001836
    11  H    0.000003  -0.000004   0.000100   0.000041  -0.000156  -0.000114
    12  C   -0.000030   0.000422  -0.006799   0.001262  -0.001359  -0.007486
    13  C    0.000089  -0.000212   0.002184  -0.000566   0.001256  -0.003921
    14  N   -0.000018  -0.000002   0.000031  -0.000043  -0.000252   0.002664
    15  H    0.000083  -0.000004  -0.000044   0.000066   0.000141  -0.002094
    16  H   -0.000167  -0.000058   0.000799  -0.000486  -0.000708   0.010173
    17  H    0.000001   0.000000  -0.000002  -0.000005   0.000017  -0.000073
    18  H   -0.000004  -0.000001   0.000012   0.000001  -0.000036   0.000150
    19  H    0.000004   0.000000  -0.000029   0.000013   0.000086  -0.000528
    20  O   -0.000038  -0.000029   0.000900  -0.000139   0.000338  -0.001038
    21  H   -0.000004  -0.000031  -0.000787   0.000139   0.000455   0.000740
    22  O   -0.000424   0.000147   0.000758   0.000045  -0.000333   0.003736
    23  H   -0.000088   0.000084  -0.000291   0.000015  -0.000564   0.006180
    24  O   -0.002567  -0.003627   0.003766  -0.000247  -0.000585  -0.026689
    25  H   -0.000396   0.000762  -0.000193  -0.000012   0.000035   0.001250
    26  H    0.000762   0.001766  -0.000071   0.000025   0.000006   0.003008
    27  O   -0.000193  -0.000071   0.105248  -0.002954  -0.006616  -0.024025
    28  H   -0.000012   0.000025  -0.002954  -0.000197  -0.000173  -0.001956
    29  H    0.000035   0.000006  -0.006616  -0.000173   0.001925   0.003387
    30  Cu   0.001250   0.003008  -0.024025  -0.001956   0.003387   0.851901
    31  Cl   0.000986   0.000946  -0.025190   0.003762   0.002996  -0.044216
              31
     1  C   -0.007749
     2  C    0.004368
     3  N    0.009951
     4  H   -0.000105
     5  H    0.000609
     6  H    0.001413
     7  H   -0.000227
     8  O   -0.000605
     9  O   -0.000490
    10  H   -0.000300
    11  H    0.000015
    12  C    0.029455
    13  C   -0.016200
    14  N   -0.000133
    15  H   -0.000355
    16  H   -0.004030
    17  H   -0.000114
    18  H    0.000204
    19  H   -0.000001
    20  O   -0.002830
    21  H    0.000473
    22  O    0.016493
    23  H    0.002914
    24  O   -0.024873
    25  H    0.000986
    26  H    0.000946
    27  O   -0.025190
    28  H    0.003762
    29  H    0.002996
    30  Cu  -0.044216
    31  Cl   0.120539
 Mulliken charges and spin densities:
               1          2
     1  C   -0.275927   0.087054
     2  C   -0.286583  -0.116197
     3  N   -0.040394   0.098546
     4  H    0.245000   0.011106
     5  H    0.250587  -0.009995
     6  H    0.271323  -0.008197
     7  H    0.391673   0.000537
     8  O   -0.043088   0.918425
     9  O   -0.377417  -0.002704
    10  H    0.303786   0.082058
    11  H    0.349225  -0.000819
    12  C   -0.513168   0.069296
    13  C   -0.297743  -0.057547
    14  N   -0.163222  -0.005470
    15  H    0.281061   0.005743
    16  H    0.226665   0.001265
    17  H    0.366931   0.000563
    18  H    0.364896  -0.001846
    19  H    0.348864   0.000695
    20  O   -0.294140   0.000669
    21  H    0.406955  -0.000223
    22  O    0.065592  -0.916286
    23  H    0.277014  -0.087574
    24  O   -0.375657   0.029148
    25  H    0.318583  -0.000094
    26  H    0.356185   0.002594
    27  O   -0.419532   0.032411
    28  H    0.278467  -0.001387
    29  H    0.367584   0.006143
    30  Cu   0.150147   0.794379
    31  Cl  -0.533667   0.067706
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.219660   0.088165
     2  C    0.017203  -0.034139
     3  N    0.622602   0.090886
     8  O   -0.043088   0.918425
     9  O   -0.028192  -0.003523
    12  C   -0.236154  -0.018278
    13  C    0.209983  -0.050539
    14  N    0.917469  -0.006058
    20  O    0.112816   0.000446
    22  O    0.065592  -0.916286
    24  O    0.299110   0.031648
    27  O    0.226519   0.037168
    30  Cu   0.150147   0.794379
    31  Cl  -0.533667   0.067706
 APT charges:
               1
     1  C    0.400153
     2  C    0.750796
     3  N   -0.680787
     4  H   -0.011189
     5  H    0.038891
     6  H    0.242659
     7  H    0.243229
     8  O   -0.382999
     9  O   -0.959024
    10  H    0.053412
    11  H    0.390049
    12  C    0.807305
    13  C    0.330527
    14  N   -0.389876
    15  H    0.050595
    16  H    0.064136
    17  H    0.307954
    18  H    0.311420
    19  H    0.341347
    20  O   -0.919185
    21  H    0.471968
    22  O   -0.451452
    23  H    0.071410
    24  O   -0.819263
    25  H    0.423824
    26  H    0.405888
    27  O   -0.952056
    28  H    0.419608
    29  H    0.580256
    30  Cu   1.740542
    31  Cl  -0.880137
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.427855
     2  C    0.804208
     3  N   -0.194900
     8  O   -0.382999
     9  O   -0.568975
    12  C    0.878714
    13  C    0.445258
    14  N    0.570845
    20  O   -0.447216
    22  O   -0.451452
    24  O    0.010450
    27  O    0.047807
    30  Cu   1.740542
    31  Cl  -0.880137
 Electronic spatial extent (au):  <R**2>=           4383.1493
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             10.4629    Y=             -8.1017    Z=              5.3969  Tot=             14.2911
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             43.2421   YY=            -77.7919   ZZ=            -72.7184
   XY=             -7.5055   XZ=            -12.2441   YZ=             21.6645
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             78.9982   YY=            -42.0359   ZZ=            -36.9623
   XY=             -7.5055   XZ=            -12.2441   YZ=             21.6645
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            403.2295  YYY=             15.4927  ZZZ=             36.4343  XYY=            -22.3929
  XXY=           -155.7043  XXZ=            -17.1903  XZZ=             -8.6998  YZZ=            -14.0378
  YYZ=             18.8718  XYZ=            -10.4230
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -317.0535 YYYY=           -941.5820 ZZZZ=           -524.4863 XXXY=           -302.2576
 XXXZ=           -171.2246 YYYX=             -8.7740 YYYZ=            180.7493 ZZZX=            -37.8735
 ZZZY=            101.7617 XXYY=           -539.6345 XXZZ=           -517.8490 YYZZ=           -225.1346
 XXYZ=            100.0685 YYXZ=             16.9235 ZZXY=            -16.1175
 N-N= 1.676096442726D+03 E-N=-1.002931297412D+04  KE= 2.819684168387D+03
  Exact polarizability: 152.676   3.128 146.034  -7.227  -6.679 142.489
 Approx polarizability: 127.544   1.799 129.605  -4.307  -5.583 127.397
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.05669      63.72615      22.73907      21.25676
     2  C(13)             -0.04257     -47.85933     -17.07740     -15.96415
     3  N(14)              0.06501      21.00578       7.49538       7.00677
     4  H(1)               0.00314      14.02356       5.00396       4.67776
     5  H(1)              -0.00115      -5.13260      -1.83144      -1.71205
     6  H(1)              -0.00107      -4.79309      -1.71029      -1.59880
     7  H(1)              -0.00074      -3.32095      -1.18500      -1.10775
     8  O(17)              0.10188     -61.75990     -22.03747     -20.60089
     9  O(17)             -0.00902       5.47010       1.95187       1.82463
    10  H(1)               0.03510     156.91230      55.99021      52.34031
    11  H(1)               0.00011       0.50868       0.18151       0.16968
    12  C(13)              0.04204      47.25752      16.86266      15.76341
    13  C(13)             -0.06972     -78.38346     -27.96917     -26.14591
    14  N(14)             -0.00051      -0.16457      -0.05872      -0.05489
    15  H(1)               0.00143       6.38888       2.27971       2.13110
    16  H(1)               0.00152       6.79642       2.42513       2.26704
    17  H(1)               0.00011       0.49107       0.17523       0.16380
    18  H(1)              -0.00084      -3.74375      -1.33586      -1.24878
    19  H(1)              -0.00018      -0.81099      -0.28938      -0.27052
    20  O(17)              0.00345      -2.09066      -0.74600      -0.69737
    21  H(1)              -0.00038      -1.71299      -0.61124      -0.57139
    22  O(17)             -0.11401      69.11469      24.66184      23.05418
    23  H(1)              -0.03945    -176.34132     -62.92297     -58.82113
    24  O(17)              0.10389     -62.97886     -22.47242     -21.00749
    25  H(1)              -0.00029      -1.28013      -0.45678      -0.42700
    26  H(1)               0.00076       3.40095       1.21354       1.13443
    27  O(17)              0.08759     -53.09728     -18.94643     -17.71135
    28  H(1)              -0.00064      -2.87179      -1.02473      -0.95793
    29  H(1)              -0.00050      -2.23852      -0.79876      -0.74669
    30  Cu(63)            -0.24754    -293.61220    -104.76813     -97.93849
    31  Cl(35)             0.02772      12.15247       4.33630       4.05363
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.049206     -0.054549      0.103755
     2   Atom       -0.010731      0.014797     -0.004066
     3   Atom       -0.029283      0.006137      0.023146
     4   Atom       -0.005399     -0.001421      0.006821
     5   Atom       -0.006154     -0.005431      0.011585
     6   Atom       -0.011440      0.013676     -0.002236
     7   Atom       -0.015245     -0.007467      0.022712
     8   Atom        0.919254     -1.088491      0.169238
     9   Atom        0.000969      0.008883     -0.009852
    10   Atom        0.008393      0.001346     -0.009738
    11   Atom       -0.005730      0.012751     -0.007021
    12   Atom        0.018832     -0.010575     -0.008257
    13   Atom       -0.025602      0.023232      0.002370
    14   Atom       -0.010321      0.005488      0.004832
    15   Atom       -0.007587      0.001097      0.006490
    16   Atom        0.006997      0.006956     -0.013953
    17   Atom       -0.002642      0.001582      0.001060
    18   Atom        0.000061      0.000960     -0.001021
    19   Atom        0.002228     -0.001774     -0.000454
    20   Atom        0.009049     -0.005123     -0.003926
    21   Atom        0.011385     -0.006211     -0.005174
    22   Atom        1.700235      0.901035     -2.601270
    23   Atom       -0.001528      0.001194      0.000334
    24   Atom       -0.066630      0.106137     -0.039508
    25   Atom       -0.010116      0.016226     -0.006110
    26   Atom       -0.013235     -0.001099      0.014334
    27   Atom       -0.087449      0.114777     -0.027327
    28   Atom       -0.006313     -0.003880      0.010193
    29   Atom        0.001992      0.010718     -0.012711
    30   Atom       -1.948319      1.627167      0.321151
    31   Atom       -0.013166     -0.009784      0.022949
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007712      0.018716      0.012980
     2   Atom        0.020307      0.019214     -0.028591
     3   Atom        0.074073     -0.068134     -0.094683
     4   Atom        0.006411     -0.004151     -0.009175
     5   Atom       -0.003416     -0.008537      0.007719
     6   Atom       -0.005709     -0.001209     -0.012988
     7   Atom        0.004594     -0.000731     -0.004171
     8   Atom        1.394479      2.321569      1.199019
     9   Atom        0.000750     -0.002671      0.007825
    10   Atom        0.014569     -0.008128     -0.011260
    11   Atom       -0.001908     -0.000795      0.001780
    12   Atom        0.034028      0.015352      0.006692
    13   Atom       -0.045083      0.064453      0.036608
    14   Atom        0.009946      0.010086     -0.004848
    15   Atom       -0.009465      0.003587     -0.000904
    16   Atom       -0.000190      0.008082      0.006073
    17   Atom        0.002655      0.001560     -0.000166
    18   Atom        0.000637      0.003028      0.000173
    19   Atom        0.001984      0.002744     -0.003390
    20   Atom       -0.009210     -0.001922     -0.002909
    21   Atom       -0.010794     -0.000922     -0.010904
    22   Atom       -0.315972      0.683832      1.976936
    23   Atom        0.014350     -0.009543      0.003892
    24   Atom       -0.063118     -0.030633      0.103631
    25   Atom        0.009883     -0.002161      0.005957
    26   Atom        0.002370     -0.000686      0.009895
    27   Atom       -0.066590     -0.041642      0.143455
    28   Atom       -0.004550     -0.013378      0.006576
    29   Atom       -0.000480     -0.001865      0.009588
    30   Atom        1.293629     -2.757324      0.481344
    31   Atom        0.247998     -0.300478     -0.154856
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0600    -8.057    -2.875    -2.687 -0.5824  0.8129  0.0021
     1 C(13)  Bbb    -0.0472    -6.327    -2.258    -2.111  0.8036  0.5761 -0.1492
              Bcc     0.1072    14.384     5.133     4.798  0.1225  0.0852  0.9888
 
              Baa    -0.0462    -6.201    -2.213    -2.068  0.6153 -0.4931 -0.6150
     2 C(13)  Bbb     0.0100     1.336     0.477     0.446  0.7742  0.2314  0.5891
              Bcc     0.0363     4.865     1.736     1.623  0.1481  0.8387 -0.5241
 
              Baa    -0.0889    -3.427    -1.223    -1.143 -0.6572  0.7234  0.2117
     3 N(14)  Bbb    -0.0734    -2.831    -1.010    -0.944  0.5938  0.3238  0.7366
              Bcc     0.1623     6.259     2.233     2.088 -0.4643 -0.6098  0.6424
 
              Baa    -0.0105    -5.628    -2.008    -1.877  0.6984 -0.6882 -0.1966
     4 H(1)   Bbb    -0.0046    -2.466    -0.880    -0.822  0.6368  0.4721  0.6096
              Bcc     0.0152     8.094     2.888     2.700 -0.3267 -0.5509  0.7679
 
              Baa    -0.0097    -5.151    -1.838    -1.718  0.9316  0.2059  0.2996
     5 H(1)   Bbb    -0.0084    -4.483    -1.600    -1.495 -0.0782  0.9183 -0.3880
              Bcc     0.0181     9.634     3.438     3.214 -0.3550  0.3381  0.8716
 
              Baa    -0.0148    -7.887    -2.814    -2.631  0.8040  0.3727  0.4633
     6 H(1)   Bbb    -0.0068    -3.608    -1.287    -1.203 -0.5794  0.3157  0.7514
              Bcc     0.0215    11.495     4.102     3.834 -0.1338  0.8726 -0.4698
 
              Baa    -0.0174    -9.287    -3.314    -3.098  0.9028 -0.4291 -0.0282
     7 H(1)   Bbb    -0.0059    -3.159    -1.127    -1.054  0.4286  0.8924  0.1410
              Bcc     0.0233    12.445     4.441     4.151 -0.0353 -0.1393  0.9896
 
              Baa    -1.8158   131.390    46.883    43.827 -0.2598 -0.6616  0.7034
     8 O(17)  Bbb    -1.7992   130.188    46.454    43.426  0.6559 -0.6555 -0.3743
              Bcc     3.6150  -261.578   -93.337   -87.253  0.7087  0.3642  0.6042
 
              Baa    -0.0132     0.957     0.342     0.319  0.1913 -0.3332  0.9233
     9 O(17)  Bbb     0.0015    -0.109    -0.039    -0.036  0.9813  0.0838 -0.1731
              Bcc     0.0117    -0.848    -0.303    -0.283 -0.0197  0.9391  0.3430
 
              Baa    -0.0168    -8.959    -3.197    -2.988 -0.0563  0.5588  0.8274
    10 H(1)   Bbb    -0.0083    -4.403    -1.571    -1.469  0.7044 -0.5651  0.4296
              Bcc     0.0250    13.362     4.768     4.457  0.7076  0.6069 -0.3618
 
              Baa    -0.0074    -3.967    -1.416    -1.323  0.3799 -0.0456  0.9239
    11 H(1)   Bbb    -0.0057    -3.031    -1.082    -1.011  0.9192  0.1310 -0.3715
              Bcc     0.0131     6.998     2.497     2.334 -0.1041  0.9903  0.0917
 
              Baa    -0.0333    -4.471    -1.595    -1.491 -0.5686  0.8121  0.1315
    12 C(13)  Bbb    -0.0129    -1.730    -0.617    -0.577 -0.1679 -0.2710  0.9478
              Bcc     0.0462     6.201     2.213     2.068  0.8053  0.5168  0.2905
 
              Baa    -0.1041   -13.964    -4.983    -4.658  0.7079  0.4151 -0.5715
    13 C(13)  Bbb     0.0497     6.672     2.381     2.225 -0.3478  0.9091  0.2294
              Bcc     0.0543     7.292     2.602     2.432  0.6147  0.0364  0.7879
 
              Baa    -0.0201    -0.777    -0.277    -0.259  0.8219 -0.3964 -0.4090
    14 N(14)  Bbb     0.0098     0.380     0.136     0.127  0.3527 -0.2096  0.9120
              Bcc     0.0103     0.397     0.142     0.132  0.4472  0.8938  0.0325
 
              Baa    -0.0140    -7.457    -2.661    -2.487  0.8436  0.5222 -0.1248
    15 H(1)   Bbb     0.0043     2.297     0.820     0.766 -0.2824  0.6293  0.7241
              Bcc     0.0097     5.160     1.841     1.721  0.4567 -0.5756  0.6783
 
              Baa    -0.0181    -9.638    -3.439    -3.215 -0.3005 -0.2271  0.9264
    16 H(1)   Bbb     0.0072     3.816     1.362     1.273 -0.5876  0.8091  0.0078
              Bcc     0.0109     5.822     2.077     1.942  0.7513  0.5420  0.3766
 
              Baa    -0.0043    -2.311    -0.824    -0.771  0.8765 -0.4012 -0.2661
    17 H(1)   Bbb     0.0013     0.693     0.247     0.231  0.0989 -0.3908  0.9151
              Bcc     0.0030     1.617     0.577     0.539  0.4711  0.8284  0.3029
 
              Baa    -0.0036    -1.907    -0.680    -0.636 -0.6453  0.0615  0.7614
    18 H(1)   Bbb     0.0008     0.416     0.148     0.139 -0.2011  0.9479 -0.2471
              Bcc     0.0028     1.491     0.532     0.497  0.7370  0.3126  0.5993
 
              Baa    -0.0059    -3.149    -1.124    -1.050 -0.3770  0.6893  0.6187
    19 H(1)   Bbb     0.0020     1.044     0.373     0.348  0.3995  0.7237 -0.5628
              Bcc     0.0039     2.105     0.751     0.702  0.8356 -0.0350  0.5482
 
              Baa    -0.0113     0.817     0.291     0.272  0.4064  0.8084  0.4257
    20 O(17)  Bbb    -0.0023     0.167     0.060     0.056 -0.1657 -0.3930  0.9045
              Bcc     0.0136    -0.984    -0.351    -0.328  0.8985 -0.4381 -0.0258
 
              Baa    -0.0191   -10.193    -3.637    -3.400  0.2824  0.7462  0.6028
    21 H(1)   Bbb     0.0018     0.963     0.344     0.321 -0.4408 -0.4572  0.7725
              Bcc     0.0173     9.230     3.293     3.079  0.8520 -0.4839  0.1998
 
              Baa    -3.5982   260.363    92.904    86.848 -0.1408 -0.4065  0.9027
    22 O(17)  Bbb     1.7880  -129.382   -46.167   -43.157  0.3539  0.8309  0.4294
              Bcc     1.8101  -130.981   -46.737   -43.691  0.9246 -0.3799 -0.0269
 
              Baa    -0.0194   -10.359    -3.696    -3.455  0.6926 -0.5666  0.4463
    23 H(1)   Bbb     0.0041     2.192     0.782     0.731 -0.1255  0.5147  0.8481
              Bcc     0.0153     8.167     2.914     2.724  0.7103  0.6435 -0.2854
 
              Baa    -0.0938     6.788     2.422     2.264 -0.2377 -0.5051  0.8297
    24 O(17)  Bbb    -0.0861     6.231     2.223     2.078  0.9320  0.1220  0.3412
              Bcc     0.1799   -13.019    -4.646    -4.343 -0.2736  0.8544  0.4417
 
              Baa    -0.0152    -8.136    -2.903    -2.714  0.8389 -0.3433  0.4222
    25 H(1)   Bbb    -0.0052    -2.784    -0.993    -0.929 -0.4604 -0.0342  0.8870
              Bcc     0.0205    10.920     3.897     3.643  0.2901  0.9386  0.1868
 
              Baa    -0.0140    -7.456    -2.661    -2.487  0.9572 -0.2653  0.1159
    26 H(1)   Bbb    -0.0052    -2.772    -0.989    -0.925  0.2892  0.8580 -0.4245
              Bcc     0.0192    10.229     3.650     3.412  0.0132  0.4399  0.8980
 
              Baa    -0.1164     8.420     3.005     2.809  0.0276 -0.5214  0.8529
    27 O(17)  Bbb    -0.1073     7.762     2.770     2.589  0.9692  0.2229  0.1049
              Bcc     0.2236   -16.182    -5.774    -5.398 -0.2448  0.8237  0.5115
 
              Baa    -0.0139    -7.391    -2.637    -2.465  0.8808  0.0960  0.4637
    28 H(1)   Bbb    -0.0064    -3.431    -1.224    -1.144  0.0659  0.9449 -0.3208
              Bcc     0.0203    10.822     3.861     3.610 -0.4690  0.3131  0.8259
 
              Baa    -0.0163    -8.683    -3.098    -2.896  0.0872 -0.3321  0.9392
    29 H(1)   Bbb     0.0020     1.086     0.388     0.362  0.9923  0.1126 -0.0523
              Bcc     0.0142     7.596     2.711     2.534 -0.0884  0.9365  0.3393
 
              Baa    -4.1104  -581.953  -207.655  -194.119  0.8153 -0.2285  0.5321
    30 Cu(63) Bbb     1.7235   244.015    87.071    81.395 -0.1580  0.7963  0.5840
              Bcc     2.3869   337.938   120.585   112.724 -0.5571 -0.5602  0.6131
 
              Baa    -0.3254   -17.031    -6.077    -5.681  0.7795 -0.3614  0.5117
    31 Cl(35) Bbb    -0.1483    -7.764    -2.770    -2.590 -0.0471  0.7807  0.6231
              Bcc     0.4738    24.795     8.847     8.271  0.6247  0.5098 -0.5915
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Apr  1 10:33:08 2021, MaxMem=  4294967296 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 4.11640816D+00-3.18745242D+00 2.12331038D+00
 Polarizability= 1.52676474D+02 3.12804340D+00 1.46034229D+02
                -7.22727793D+00-6.67948375D+00 1.42489398D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.3348   -0.0030   -0.0026    0.0039    6.2859   20.3842
 Low frequencies ---   31.4737   43.7684   53.3444
 Diagonal vibrational polarizability:
      634.9235066     452.8037188     323.8458577
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     29.6013                42.9709                52.5918
 Red. masses --      8.9745                 7.1413                 6.5949
 Frc consts  --      0.0046                 0.0078                 0.0107
 IR Inten    --      2.5467                11.9679                39.9526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.04  -0.04     0.00   0.03   0.07    -0.02   0.03  -0.04
     2   6     0.05   0.18  -0.10    -0.09   0.14   0.06     0.11   0.02  -0.07
     3   7    -0.03  -0.05   0.03     0.02  -0.07   0.01    -0.03   0.04   0.07
     4   1    -0.10  -0.01  -0.14    -0.01   0.01   0.05    -0.07   0.03  -0.08
     5   1     0.02   0.04   0.01     0.07   0.04   0.16    -0.03   0.03  -0.08
     6   1    -0.06  -0.06   0.03    -0.04  -0.09  -0.06    -0.02   0.04   0.12
     7   1    -0.05  -0.06   0.03     0.09  -0.12   0.01    -0.09   0.07   0.06
     8   8     0.34   0.23   0.01    -0.07   0.19   0.13     0.35  -0.01  -0.06
     9   8    -0.07   0.08  -0.09    -0.17   0.12  -0.05     0.05  -0.06   0.06
    10   1     0.02   0.34  -0.23    -0.11   0.20   0.09     0.09   0.13  -0.19
    11   1    -0.10   0.17  -0.15    -0.23   0.19  -0.07     0.06  -0.07   0.06
    12   6     0.04   0.07   0.03     0.02   0.04  -0.01    -0.01   0.00  -0.06
    13   6     0.00   0.03  -0.04     0.00   0.14   0.04    -0.08  -0.01  -0.14
    14   7     0.02   0.03   0.01     0.08   0.23   0.02    -0.11  -0.02  -0.19
    15   1    -0.01   0.08  -0.11    -0.07   0.16   0.08    -0.05   0.00  -0.20
    16   1    -0.03  -0.04  -0.06    -0.01   0.14   0.04    -0.15  -0.03  -0.12
    17   1     0.05   0.10   0.01     0.06   0.22   0.04    -0.07  -0.01  -0.22
    18   1    -0.01  -0.01  -0.03     0.08   0.30   0.06    -0.15  -0.02  -0.22
    19   1     0.04  -0.01   0.08     0.14   0.22  -0.04    -0.13  -0.02  -0.15
    20   8     0.06   0.01   0.13     0.11   0.04  -0.07    -0.04  -0.02  -0.01
    21   1     0.04  -0.05   0.14     0.06   0.00  -0.03    -0.07  -0.03   0.03
    22   8     0.02   0.07  -0.02    -0.04  -0.03   0.02    -0.01  -0.01   0.00
    23   1     0.07   0.15   0.04     0.02   0.03  -0.02     0.06   0.01  -0.09
    24   8     0.11  -0.11   0.13    -0.15  -0.04  -0.15    -0.24   0.08  -0.12
    25   1     0.04  -0.09   0.05    -0.17  -0.04  -0.18    -0.27   0.08  -0.16
    26   1     0.32  -0.13   0.15    -0.17   0.00  -0.16    -0.31   0.15  -0.13
    27   8     0.06  -0.11   0.08    -0.04  -0.09  -0.02     0.02  -0.02   0.08
    28   1     0.10  -0.11   0.10    -0.02  -0.10  -0.02     0.01  -0.01   0.08
    29   1     0.04  -0.08   0.04    -0.08  -0.04  -0.03     0.04  -0.05   0.08
    30  29    -0.02  -0.08   0.03     0.01  -0.09  -0.02    -0.03   0.01   0.06
    31  17    -0.24  -0.05  -0.12     0.14  -0.14   0.04     0.08  -0.04   0.11
                      4                      5                      6
                      A                      A                      A
 Frequencies --     53.6655                62.8876                82.1193
 Red. masses --      5.2247                 5.8693                 6.6073
 Frc consts  --      0.0089                 0.0137                 0.0263
 IR Inten    --     16.8365                12.3903                 0.3289
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.11   0.07    -0.04  -0.06  -0.05    -0.13   0.01  -0.05
     2   6     0.03   0.02   0.05    -0.06  -0.03  -0.05    -0.09   0.00  -0.06
     3   7     0.12  -0.10  -0.01    -0.04  -0.04  -0.04    -0.14   0.06   0.00
     4   1     0.16  -0.18   0.03    -0.03  -0.08  -0.06    -0.13   0.00  -0.06
     5   1     0.11  -0.13   0.19    -0.06  -0.07  -0.02    -0.17  -0.01  -0.07
     6   1     0.13  -0.09  -0.11    -0.03  -0.04  -0.06    -0.10   0.07   0.04
     7   1     0.18  -0.17   0.00    -0.06  -0.06  -0.04    -0.19   0.08   0.00
     8   8    -0.04   0.11   0.15    -0.15   0.00  -0.04    -0.13  -0.01  -0.07
     9   8     0.05   0.07  -0.10    -0.03   0.01  -0.11    -0.05   0.02  -0.04
    10   1     0.04  -0.02   0.09    -0.05  -0.07  -0.03    -0.08  -0.04  -0.07
    11   1     0.02   0.12  -0.13     0.00   0.04  -0.14     0.01   0.04  -0.09
    12   6     0.01   0.00   0.03     0.02   0.17   0.01     0.21  -0.01  -0.05
    13   6     0.04  -0.11  -0.02    -0.06   0.02  -0.19     0.23  -0.06  -0.06
    14   7     0.00  -0.18   0.05    -0.10  -0.05  -0.12     0.23  -0.09  -0.01
    15   1     0.07  -0.09  -0.08    -0.01   0.11  -0.37     0.23  -0.04  -0.09
    16   1     0.05  -0.15  -0.05    -0.14  -0.12  -0.21     0.24  -0.10  -0.09
    17   1     0.01  -0.13   0.06    -0.02   0.08  -0.14     0.22  -0.06   0.01
    18   1    -0.01  -0.26   0.00    -0.18  -0.18  -0.23     0.24  -0.13  -0.02
    19   1    -0.03  -0.19   0.14    -0.12  -0.10   0.08     0.22  -0.10   0.03
    20   8    -0.04  -0.02   0.13    -0.07   0.10   0.23     0.21  -0.03  -0.03
    21   1     0.02  -0.03   0.06    -0.03   0.03   0.17     0.12  -0.04   0.08
    22   8     0.05   0.07  -0.04     0.07   0.23   0.01     0.20  -0.02  -0.06
    23   1     0.00   0.06   0.05     0.13   0.29  -0.01     0.20   0.01  -0.03
    24   8    -0.26   0.00  -0.12     0.10  -0.05   0.07    -0.08   0.06  -0.02
    25   1    -0.36   0.05  -0.15     0.19  -0.07   0.15    -0.01   0.04   0.02
    26   1    -0.21   0.00  -0.11    -0.01  -0.09   0.06    -0.22   0.09  -0.03
    27   8     0.08   0.03  -0.03     0.00  -0.02   0.02     0.02  -0.02   0.15
    28   1     0.13   0.04  -0.02     0.06  -0.04   0.03     0.07  -0.04   0.15
    29   1     0.06   0.05  -0.08    -0.01   0.00  -0.01     0.01  -0.01   0.11
    30  29     0.01   0.01  -0.03     0.02  -0.03   0.02    -0.09   0.04   0.04
    31  17    -0.06   0.08  -0.01     0.11  -0.05   0.07    -0.04  -0.03   0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --     87.2537                93.8995               106.8858
 Red. masses --      3.9357                 5.8042                 3.1474
 Frc consts  --      0.0177                 0.0302                 0.0212
 IR Inten    --     16.6778                 7.5786                 8.6788
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.21  -0.05     0.00  -0.04   0.04     0.00   0.03  -0.01
     2   6    -0.03   0.06   0.00     0.01  -0.01   0.03    -0.01   0.01   0.00
     3   7     0.02  -0.01  -0.03     0.00  -0.04   0.01     0.01  -0.02  -0.02
     4   1    -0.13   0.38   0.05     0.01  -0.07   0.02    -0.02   0.06   0.01
     5   1     0.17   0.32  -0.19     0.00  -0.05   0.07     0.04   0.05  -0.03
     6   1    -0.11  -0.06  -0.05     0.01  -0.03  -0.02    -0.02  -0.03  -0.04
     7   1     0.05  -0.05  -0.02     0.03  -0.06   0.01     0.03  -0.04  -0.02
     8   8    -0.07  -0.06  -0.16     0.20  -0.01   0.06     0.02  -0.01  -0.02
     9   8    -0.05   0.01   0.12    -0.09  -0.09   0.06    -0.04  -0.02   0.03
    10   1    -0.03   0.06   0.06    -0.02   0.11  -0.02    -0.02   0.04   0.00
    11   1    -0.06  -0.06   0.19    -0.14  -0.08   0.08    -0.05  -0.03   0.05
    12   6     0.00   0.02  -0.04    -0.04   0.10  -0.10     0.06   0.03   0.08
    13   6     0.01  -0.01  -0.05     0.10  -0.03  -0.02     0.13   0.03   0.16
    14   7     0.04  -0.01   0.03     0.13  -0.10   0.19    -0.09  -0.08  -0.11
    15   1    -0.02   0.03  -0.08     0.07   0.00  -0.02     0.31  -0.18   0.29
    16   1     0.02  -0.07  -0.08     0.23  -0.09  -0.11     0.15   0.30   0.27
    17   1     0.04   0.05   0.05     0.06  -0.03   0.28    -0.10  -0.35  -0.20
    18   1     0.04  -0.05   0.02     0.21  -0.20   0.21    -0.07  -0.04  -0.08
    19   1     0.07  -0.04   0.07     0.14  -0.13   0.24    -0.28   0.08  -0.25
    20   8     0.00   0.00   0.01    -0.09   0.11  -0.10    -0.02   0.12  -0.06
    21   1     0.03  -0.02  -0.03    -0.03   0.13  -0.16    -0.04   0.21  -0.01
    22   8     0.00   0.04  -0.08     0.00   0.17  -0.18     0.13   0.08   0.15
    23   1    -0.01   0.06  -0.02    -0.16   0.09  -0.04     0.02  -0.11   0.06
    24   8    -0.15  -0.10   0.05     0.04  -0.03   0.05    -0.04  -0.04   0.00
    25   1    -0.46  -0.01  -0.16     0.15  -0.06   0.15    -0.11  -0.02  -0.04
    26   1     0.33  -0.10   0.09    -0.10  -0.07   0.04     0.08  -0.06   0.01
    27   8     0.00  -0.03  -0.04    -0.15   0.04  -0.12    -0.03   0.00  -0.04
    28   1    -0.04  -0.03  -0.05    -0.23   0.07  -0.13    -0.06   0.00  -0.04
    29   1     0.00  -0.02  -0.01    -0.12  -0.01  -0.08    -0.02  -0.02  -0.02
    30  29     0.08  -0.05   0.03    -0.05  -0.01  -0.02    -0.01  -0.02  -0.02
    31  17    -0.04   0.06   0.04     0.06   0.00   0.06    -0.01  -0.02  -0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    117.7286               148.4293               154.9380
 Red. masses --      8.7224                 1.8818                 4.5725
 Frc consts  --      0.0712                 0.0244                 0.0647
 IR Inten    --     15.0012                43.9095                10.0745
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.08   0.04     0.02  -0.03   0.00    -0.06   0.05   0.02
     2   6    -0.04   0.02   0.07     0.01  -0.01   0.00     0.04  -0.01   0.01
     3   7     0.01   0.01  -0.08     0.02  -0.01  -0.02    -0.07   0.08   0.05
     4   1    -0.01   0.13   0.09     0.05  -0.05  -0.01    -0.08   0.07   0.03
     5   1     0.06   0.12   0.01     0.01  -0.04   0.02    -0.08   0.05  -0.03
     6   1    -0.03   0.00  -0.12     0.05   0.00  -0.04    -0.07   0.07   0.16
     7   1     0.12   0.00  -0.10     0.02  -0.02  -0.01    -0.08   0.20   0.01
     8   8     0.11  -0.01   0.06     0.02  -0.01   0.01    -0.05   0.06   0.08
     9   8    -0.11  -0.05   0.15    -0.02  -0.02  -0.02     0.25   0.13   0.03
    10   1    -0.06   0.10   0.06     0.00   0.00   0.01     0.10  -0.20  -0.04
    11   1    -0.15  -0.09   0.22    -0.02   0.01  -0.05     0.29  -0.04   0.16
    12   6     0.10  -0.04   0.09     0.02  -0.02   0.00    -0.05   0.04  -0.04
    13   6    -0.04  -0.01  -0.05    -0.02  -0.01  -0.03     0.03   0.01   0.03
    14   7     0.02   0.06  -0.07     0.03   0.02   0.01    -0.04  -0.05   0.01
    15   1    -0.07   0.08  -0.16    -0.06   0.04  -0.07     0.07  -0.05   0.08
    16   1    -0.15  -0.11  -0.04    -0.04  -0.08  -0.05     0.07   0.09   0.04
    17   1     0.09   0.16  -0.09     0.04   0.08   0.03    -0.07  -0.12   0.00
    18   1    -0.07   0.06  -0.13     0.02   0.02   0.00    -0.01  -0.06   0.02
    19   1     0.08  -0.01   0.02     0.08  -0.02   0.04    -0.11   0.00  -0.02
    20   8     0.13  -0.12   0.21    -0.01  -0.01   0.02     0.00   0.03  -0.07
    21   1     0.14  -0.18   0.18     0.00   0.00   0.00    -0.05   0.02  -0.02
    22   8     0.05  -0.10   0.11     0.03  -0.02   0.05    -0.07   0.03  -0.11
    23   1     0.23   0.04   0.06     0.06  -0.03  -0.02    -0.12   0.05   0.00
    24   8     0.04  -0.12   0.05    -0.06  -0.01   0.10     0.00  -0.08   0.06
    25   1     0.16  -0.13   0.21    -0.44   0.09  -0.23    -0.20  -0.06  -0.17
    26   1    -0.06  -0.24   0.05     0.78  -0.06   0.17     0.55  -0.09   0.11
    27   8     0.01  -0.06  -0.05    -0.04   0.05  -0.01     0.16  -0.04   0.04
    28   1     0.10  -0.20  -0.07    -0.03   0.05   0.00     0.18  -0.04   0.04
    29   1     0.02  -0.06  -0.03    -0.03   0.03  -0.02     0.13  -0.01   0.03
    30  29    -0.11   0.01  -0.19    -0.02   0.05   0.00    -0.07  -0.04  -0.06
    31  17     0.05   0.17   0.10     0.04  -0.06  -0.04     0.04  -0.03   0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    165.1098               172.9164               201.4272
 Red. masses --      2.2616                 4.0425                 4.4345
 Frc consts  --      0.0363                 0.0712                 0.1060
 IR Inten    --     32.6420                17.8357                 5.5943
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.08   0.00    -0.04   0.01   0.00     0.01   0.05   0.00
     2   6    -0.03  -0.03  -0.01     0.02   0.00  -0.01     0.02   0.01   0.00
     3   7    -0.03   0.01   0.01    -0.05   0.03   0.05     0.01  -0.08   0.00
     4   1     0.03  -0.13  -0.03    -0.06   0.02  -0.01    -0.07   0.10   0.01
     5   1    -0.08  -0.11   0.05    -0.05   0.01  -0.02     0.09   0.09  -0.04
     6   1     0.02   0.03   0.10    -0.05   0.02   0.15    -0.05  -0.10  -0.13
     7   1    -0.07   0.10  -0.01    -0.08   0.12   0.02     0.05  -0.20   0.03
     8   8     0.01  -0.01   0.02    -0.01   0.02   0.01     0.01   0.00  -0.02
     9   8    -0.09  -0.06  -0.04     0.10   0.05   0.00     0.05   0.03   0.03
    10   1    -0.05   0.03  -0.01     0.04  -0.07  -0.04     0.03  -0.01   0.00
    11   1    -0.08   0.04  -0.14     0.10  -0.04   0.08    -0.01  -0.11   0.18
    12   6    -0.01   0.02   0.01     0.04  -0.04  -0.01     0.03   0.02   0.06
    13   6     0.03   0.02   0.04    -0.04  -0.04  -0.09     0.04   0.02   0.06
    14   7    -0.04  -0.02  -0.02     0.09   0.04   0.04    -0.04  -0.01  -0.06
    15   1     0.07  -0.04   0.08    -0.14   0.09  -0.19     0.11  -0.05   0.10
    16   1     0.04   0.09   0.07    -0.08  -0.20  -0.15     0.03   0.12   0.11
    17   1    -0.04  -0.09  -0.04     0.10   0.20   0.09     0.01  -0.07  -0.13
    18   1    -0.03  -0.01  -0.01     0.08   0.03   0.03    -0.09   0.00  -0.10
    19   1    -0.09   0.03  -0.05     0.22  -0.06   0.10    -0.11   0.03  -0.05
    20   8     0.05   0.00   0.01    -0.13   0.03  -0.02     0.15  -0.08   0.16
    21   1     0.01  -0.04   0.04    -0.03   0.13  -0.10     0.25  -0.16   0.02
    22   8    -0.04   0.01  -0.07     0.13   0.00   0.20    -0.07  -0.03  -0.13
    23   1    -0.06   0.05   0.04     0.16  -0.15  -0.10    -0.02   0.16   0.12
    24   8     0.06   0.07  -0.08     0.08   0.05  -0.15     0.05   0.08  -0.07
    25   1    -0.11   0.02  -0.46     0.08  -0.06  -0.40     0.15  -0.02  -0.18
    26   1     0.70   0.18  -0.04     0.34   0.20  -0.14     0.22   0.13  -0.06
    27   8    -0.03  -0.07   0.05    -0.05   0.06  -0.10    -0.05   0.20  -0.20
    28   1    -0.02  -0.14   0.04    -0.14   0.13  -0.10    -0.05   0.39  -0.14
    29   1    -0.04  -0.06   0.08    -0.04   0.04  -0.06     0.00   0.15  -0.29
    30  29     0.03  -0.02   0.00    -0.01  -0.08   0.00    -0.05  -0.03   0.05
    31  17     0.00   0.09   0.05    -0.06   0.03   0.05    -0.01  -0.05   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    212.1372               234.6771               260.8778
 Red. masses --      4.6055                 4.5955                 4.3954
 Frc consts  --      0.1221                 0.1491                 0.1762
 IR Inten    --      9.1750                 6.8985                47.1387
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.08  -0.02    -0.15  -0.01   0.00     0.01  -0.02   0.00
     2   6     0.05   0.05   0.01    -0.14  -0.05   0.02    -0.01  -0.02   0.02
     3   7     0.19  -0.12  -0.07    -0.12  -0.11  -0.12     0.00   0.23   0.01
     4   1     0.10   0.17   0.03    -0.16   0.03   0.03     0.17  -0.11   0.00
     5   1     0.33   0.15  -0.04    -0.08   0.03  -0.01    -0.15  -0.11   0.05
     6   1     0.12  -0.15  -0.27    -0.19  -0.13  -0.31     0.12   0.27   0.27
     7   1     0.29  -0.30  -0.02    -0.02  -0.29  -0.07    -0.08   0.49  -0.06
     8   8    -0.06  -0.03  -0.11     0.06   0.00   0.11    -0.01  -0.01   0.03
     9   8    -0.03   0.00  -0.01    -0.12  -0.05   0.10    -0.08  -0.05  -0.04
    10   1     0.03   0.10   0.13    -0.14  -0.03  -0.06    -0.03   0.04   0.06
    11   1    -0.07   0.05  -0.03    -0.12  -0.14   0.18    -0.14   0.02  -0.07
    12   6    -0.03   0.01  -0.03    -0.01  -0.01  -0.02     0.00  -0.01   0.01
    13   6    -0.02   0.00  -0.02    -0.02   0.00  -0.03     0.01  -0.01   0.01
    14   7    -0.01  -0.01   0.03     0.00   0.00   0.02     0.01   0.01  -0.02
    15   1    -0.03   0.02  -0.03    -0.03   0.02  -0.04     0.01  -0.02   0.03
    16   1    -0.01  -0.02  -0.04    -0.01  -0.03  -0.04     0.01   0.02   0.02
    17   1    -0.03   0.01   0.06    -0.01   0.03   0.03     0.02  -0.01  -0.03
    18   1     0.01  -0.03   0.04     0.01  -0.02   0.01     0.00   0.03  -0.01
    19   1    -0.01  -0.01   0.04     0.01  -0.02   0.04     0.02   0.01  -0.04
    20   8    -0.04   0.03  -0.07    -0.04   0.03  -0.05    -0.01  -0.01   0.04
    21   1    -0.10   0.05   0.00    -0.01   0.07  -0.08     0.11  -0.01  -0.09
    22   8    -0.01   0.01   0.02     0.01   0.01   0.04     0.00   0.01  -0.01
    23   1    -0.03  -0.02  -0.04     0.00  -0.05  -0.04    -0.01   0.01   0.01
    24   8     0.09   0.15  -0.03     0.02   0.03  -0.04    -0.04   0.10   0.10
    25   1     0.28   0.01  -0.09     0.06  -0.01  -0.07    -0.16   0.16   0.09
    26   1     0.26   0.15  -0.02     0.16   0.00  -0.03    -0.16   0.18   0.09
    27   8     0.12  -0.12   0.05     0.31   0.06  -0.05     0.13  -0.08  -0.23
    28   1     0.18  -0.15   0.06     0.35   0.22   0.00     0.04   0.04  -0.22
    29   1     0.12  -0.12  -0.01     0.35   0.05  -0.19     0.16  -0.09  -0.24
    30  29    -0.09   0.02   0.00     0.01   0.02   0.04     0.04   0.01  -0.03
    31  17    -0.05  -0.06   0.10     0.02   0.01  -0.05    -0.08  -0.10   0.09
                     19                     20                     21
                      A                      A                      A
 Frequencies --    266.5577               291.6662               314.0949
 Red. masses --      2.1704                 3.3496                 1.3610
 Frc consts  --      0.0909                 0.1679                 0.0791
 IR Inten    --     17.2070                32.0185                 1.6474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.06  -0.03   0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.05   0.07   0.03     0.00   0.00   0.00
     3   7     0.00   0.02   0.01     0.05   0.06   0.15     0.00  -0.01   0.00
     4   1     0.01  -0.01   0.00     0.08  -0.09   0.00    -0.01   0.00   0.00
     5   1    -0.01  -0.01   0.01     0.01  -0.07   0.10     0.00   0.00   0.00
     6   1     0.01   0.02   0.03     0.11   0.08   0.34     0.00  -0.01  -0.01
     7   1    -0.01   0.04   0.00    -0.04   0.24   0.11     0.00  -0.01   0.00
     8   8     0.00   0.00   0.00    -0.03  -0.05  -0.13     0.00   0.00   0.00
     9   8    -0.01   0.00   0.00    -0.12  -0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.01   0.01    -0.01   0.21   0.09     0.00   0.00   0.00
    11   1    -0.01   0.01  -0.01     0.03   0.42  -0.48     0.01   0.01  -0.01
    12   6     0.03   0.07   0.00    -0.01   0.00   0.00    -0.02  -0.05   0.02
    13   6    -0.01   0.05  -0.05    -0.01   0.00   0.00     0.03  -0.02   0.08
    14   7    -0.10  -0.09   0.08     0.00   0.00   0.00     0.04   0.05  -0.04
    15   1     0.02   0.10  -0.15    -0.01   0.00   0.00     0.02  -0.07   0.16
    16   1    -0.03  -0.05  -0.08     0.00   0.00   0.00     0.03   0.08   0.13
    17   1     0.12   0.24   0.01    -0.01  -0.01   0.01     0.42   0.40  -0.24
    18   1    -0.33  -0.42  -0.24     0.01   0.01   0.01    -0.37  -0.08  -0.41
    19   1    -0.21  -0.22   0.59     0.00   0.00  -0.01     0.07  -0.14   0.41
    20   8     0.15   0.05  -0.10    -0.02   0.00   0.00    -0.08  -0.02   0.01
    21   1     0.06   0.01  -0.01     0.05   0.03  -0.08    -0.01   0.03  -0.05
    22   8    -0.05  -0.06   0.09     0.00   0.00   0.00     0.02   0.02  -0.05
    23   1     0.07   0.04  -0.03    -0.01  -0.01  -0.01    -0.07  -0.07   0.03
    24   8     0.00   0.00   0.00     0.03  -0.12  -0.04     0.00   0.01   0.00
    25   1    -0.03   0.01   0.00    -0.08  -0.08  -0.10     0.02  -0.01   0.01
    26   1    -0.02   0.01   0.00    -0.05  -0.04  -0.05     0.01   0.00   0.00
    27   8    -0.01   0.02  -0.02     0.14   0.14   0.02     0.01  -0.02   0.01
    28   1    -0.02   0.02  -0.02     0.09   0.23   0.03    -0.02  -0.02   0.00
    29   1    -0.01   0.01  -0.02     0.24   0.02   0.00     0.01  -0.02   0.02
    30  29     0.01   0.00   0.00    -0.05  -0.03   0.01    -0.01   0.00   0.00
    31  17    -0.01   0.00   0.00     0.04   0.03  -0.04     0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    343.3826               347.9640               362.9366
 Red. masses --      4.8118                 2.0217                 1.7537
 Frc consts  --      0.3343                 0.1442                 0.1361
 IR Inten    --    130.7573               145.2425               224.9484
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.04   0.01     0.05   0.08  -0.04     0.03   0.07  -0.03
     2   6    -0.03   0.02   0.01    -0.01  -0.07  -0.01    -0.01  -0.06   0.00
     3   7    -0.03  -0.03  -0.10     0.04   0.04  -0.02     0.02   0.06   0.02
     4   1     0.00  -0.09  -0.01    -0.01   0.20   0.05    -0.02   0.17   0.06
     5   1    -0.06  -0.06   0.08     0.10   0.13  -0.17     0.06   0.11  -0.16
     6   1    -0.04  -0.03  -0.16     0.02   0.04   0.03     0.01   0.05   0.07
     7   1     0.03  -0.10  -0.09     0.02   0.08  -0.02    -0.01   0.09   0.01
     8   8     0.02   0.00  -0.01     0.01   0.00   0.08     0.01  -0.01   0.06
     9   8     0.01   0.01   0.12    -0.02  -0.04  -0.11    -0.03  -0.04  -0.09
    10   1    -0.03   0.02  -0.08     0.00  -0.09   0.08     0.00  -0.06   0.07
    11   1     0.39   0.45  -0.51    -0.27  -0.32   0.29    -0.14  -0.10   0.03
    12   6    -0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    14   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.01   0.03     0.00  -0.01   0.01     0.00   0.00   0.01
    16   1     0.01   0.02   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    17   1     0.03   0.03  -0.02     0.02   0.02  -0.01     0.01   0.01   0.00
    18   1    -0.03   0.01  -0.03    -0.02   0.00  -0.02    -0.01   0.00  -0.01
    19   1     0.01   0.00   0.02     0.00   0.00   0.02     0.00   0.00   0.01
    20   8    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.00  -0.01
    21   1     0.00   0.00   0.00    -0.06   0.00   0.05    -0.03   0.00   0.02
    22   8    -0.01   0.00  -0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1    -0.03   0.01   0.01    -0.01   0.00   0.00    -0.01   0.00   0.00
    24   8     0.05  -0.10  -0.09     0.10  -0.12  -0.04    -0.09   0.02  -0.02
    25   1    -0.11  -0.02  -0.11    -0.52   0.14  -0.27     0.65  -0.30   0.24
    26   1     0.02  -0.09  -0.09    -0.30   0.19  -0.10     0.34  -0.32   0.04
    27   8    -0.02   0.19   0.12     0.00   0.05   0.06     0.00   0.09   0.07
    28   1    -0.06   0.09   0.08     0.14   0.08   0.10     0.10   0.11   0.10
    29   1     0.00   0.16   0.24     0.00   0.05  -0.09     0.02   0.06  -0.03
    30  29     0.07   0.05  -0.08    -0.01   0.01   0.01     0.01  -0.02  -0.01
    31  17    -0.11  -0.12   0.13    -0.01  -0.01   0.02    -0.01  -0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    376.5134               388.7465               437.2289
 Red. masses --      1.6187                 3.1923                 4.1705
 Frc consts  --      0.1352                 0.2842                 0.4697
 IR Inten    --     70.5181                30.9478                11.5099
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.09   0.03     0.01  -0.07   0.01    -0.07   0.04   0.06
     2   6     0.02   0.06  -0.01    -0.01   0.04  -0.01     0.03  -0.01   0.01
     3   7     0.00   0.02   0.03     0.02  -0.03  -0.02    -0.08  -0.22   0.32
     4   1     0.10  -0.27  -0.10     0.08  -0.18  -0.07    -0.41   0.24   0.08
     5   1    -0.11  -0.18   0.23    -0.03  -0.12   0.16     0.11   0.17  -0.16
     6   1     0.05   0.04   0.01     0.03  -0.02   0.02    -0.18  -0.25   0.33
     7   1    -0.02   0.00   0.03     0.03   0.04  -0.04    -0.14  -0.22   0.33
     8   8    -0.02   0.01  -0.08     0.00   0.00  -0.06     0.00  -0.04  -0.03
     9   8     0.00   0.04   0.02    -0.02   0.03   0.02    -0.01  -0.01  -0.10
    10   1     0.00   0.11  -0.03    -0.02   0.08  -0.02     0.02   0.01   0.01
    11   1    -0.29  -0.41   0.59    -0.23  -0.32   0.46    -0.17  -0.07   0.05
    12   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.02   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.01
    14   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.02
    15   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.04  -0.01  -0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00  -0.01
    17   1     0.00   0.01   0.00     0.01   0.02  -0.01     0.05  -0.01  -0.03
    18   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.02   0.00  -0.02
    19   1     0.00   0.00   0.01     0.01   0.00   0.01     0.04  -0.01  -0.02
    20   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.02   0.01
    21   1    -0.04  -0.01   0.04    -0.06   0.00   0.05    -0.03   0.02   0.03
    22   8     0.00   0.00   0.00     0.00   0.01   0.00    -0.04  -0.02   0.02
    23   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.03   0.00
    24   8    -0.01  -0.09  -0.07    -0.01   0.17   0.13     0.02   0.06   0.02
    25   1     0.18  -0.16   0.01    -0.26   0.28   0.04    -0.14   0.18   0.09
    26   1     0.17  -0.23  -0.04    -0.20   0.33   0.10    -0.02  -0.04   0.02
    27   8     0.01  -0.01  -0.01     0.00   0.15   0.13     0.03  -0.02  -0.04
    28   1     0.12   0.00   0.03     0.22   0.13   0.18     0.00  -0.06  -0.05
    29   1     0.01  -0.01  -0.11     0.03   0.11  -0.03     0.05  -0.04   0.00
    30  29     0.01   0.04   0.00     0.01  -0.09  -0.06     0.04   0.05  -0.07
    31  17    -0.02  -0.01   0.02     0.01   0.00  -0.01    -0.01  -0.02   0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --    446.1240               482.2359               523.8938
 Red. masses --      5.9903                 1.1276                 2.7164
 Frc consts  --      0.7024                 0.1545                 0.4393
 IR Inten    --     43.1225                 9.3233                13.2102
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01    -0.01   0.01   0.03    -0.01   0.01   0.03
     2   6     0.00   0.00   0.00     0.01   0.00   0.03     0.00   0.00   0.02
     3   7    -0.02  -0.04   0.06    -0.01   0.02   0.00    -0.01   0.01   0.00
     4   1    -0.09   0.05   0.02     0.00   0.00   0.04     0.00   0.00   0.03
     5   1     0.01   0.03  -0.04    -0.03   0.00   0.02    -0.02   0.00   0.02
     6   1    -0.03  -0.04   0.06    -0.02   0.02  -0.07    -0.01   0.01  -0.08
     7   1    -0.03  -0.04   0.06     0.02  -0.04   0.01     0.02  -0.05   0.01
     8   8     0.00  -0.01   0.00     0.02  -0.03  -0.01     0.01  -0.03  -0.01
     9   8     0.00   0.00  -0.02     0.01   0.01   0.00     0.00   0.02  -0.02
    10   1     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.02
    11   1    -0.01   0.01  -0.02     0.06   0.15  -0.15     0.00   0.05  -0.05
    12   6     0.06  -0.15   0.06     0.00   0.00   0.02     0.04   0.00  -0.18
    13   6    -0.20   0.03   0.06     0.00  -0.02   0.01     0.10   0.20  -0.05
    14   7    -0.23   0.08   0.14     0.02   0.00  -0.01    -0.06   0.02   0.07
    15   1    -0.30   0.12   0.02    -0.01   0.01  -0.03     0.11  -0.03   0.28
    16   1    -0.34  -0.08   0.09    -0.03  -0.06   0.01     0.32   0.48  -0.04
    17   1    -0.30   0.09   0.20     0.04   0.01  -0.02    -0.16  -0.01   0.13
    18   1    -0.16   0.01   0.17    -0.01   0.03  -0.02     0.06  -0.24   0.04
    19   1    -0.26   0.09   0.16     0.03   0.00  -0.01    -0.23   0.07   0.19
    20   8     0.09  -0.12  -0.10     0.01   0.02  -0.03    -0.12  -0.08   0.09
    21   1     0.00  -0.09   0.01    -0.41  -0.03   0.45    -0.02  -0.12  -0.04
    22   8     0.34   0.16  -0.17     0.00   0.00  -0.01     0.06  -0.09   0.00
    23   1     0.07  -0.25   0.02    -0.01   0.02   0.03     0.23   0.00  -0.27
    24   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.03   0.03   0.01    -0.01   0.01   0.00    -0.02   0.02   0.01
    26   1    -0.01   0.00   0.00     0.00  -0.01   0.00     0.00  -0.02   0.00
    27   8     0.00   0.00  -0.02    -0.04   0.00  -0.03    -0.01  -0.01   0.00
    28   1     0.02   0.00  -0.01     0.59  -0.13   0.09     0.21  -0.02   0.06
    29   1    -0.01   0.01  -0.04    -0.14   0.16  -0.37    -0.06   0.07  -0.14
    30  29     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    549.2001               585.7067               607.3192
 Red. masses --      2.9884                 2.7200                 1.4946
 Frc consts  --      0.5311                 0.5498                 0.3248
 IR Inten    --      5.5712                78.9065                 4.3650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.04  -0.17    -0.01   0.00   0.04     0.00  -0.01   0.01
     2   6     0.00  -0.01  -0.13    -0.02   0.00   0.04    -0.06  -0.01   0.02
     3   7     0.05  -0.07   0.05     0.00   0.00  -0.04     0.01  -0.06  -0.03
     4   1    -0.04  -0.01  -0.20     0.02   0.00   0.06    -0.03   0.03   0.04
     5   1     0.12  -0.01  -0.17    -0.01   0.00   0.06     0.07   0.02   0.02
     6   1     0.08  -0.06   0.43    -0.03  -0.02   0.01     0.01  -0.06   0.29
     7   1    -0.18   0.26  -0.02     0.05   0.05  -0.06    -0.01   0.29  -0.14
     8   8    -0.09   0.17   0.05     0.03  -0.06  -0.01     0.04  -0.06  -0.01
     9   8    -0.01  -0.12   0.15     0.00   0.06  -0.05     0.00   0.08  -0.02
    10   1     0.01  -0.03  -0.12    -0.02   0.00   0.04    -0.06  -0.02   0.02
    11   1     0.14  -0.13   0.06    -0.06  -0.01   0.04     0.00   0.00   0.04
    12   6     0.03   0.00   0.00     0.14  -0.04   0.11    -0.04   0.01  -0.03
    13   6     0.02   0.04  -0.01     0.01   0.03  -0.01     0.00   0.00   0.00
    14   7    -0.01   0.01   0.01    -0.03   0.01   0.02     0.01   0.00   0.00
    15   1     0.02   0.02   0.01     0.01   0.14  -0.17     0.00  -0.04   0.05
    16   1     0.02   0.04  -0.01    -0.14  -0.14   0.00     0.05   0.04   0.00
    17   1    -0.02   0.00   0.02    -0.06  -0.02   0.03     0.02   0.01  -0.01
    18   1     0.01  -0.04   0.00     0.01  -0.04   0.02     0.00   0.00  -0.01
    19   1    -0.05   0.02   0.04    -0.08   0.04   0.02     0.01  -0.01   0.00
    20   8    -0.03   0.01   0.01    -0.08   0.14   0.02     0.02  -0.04  -0.01
    21   1    -0.35   0.03   0.39    -0.31   0.40   0.37    -0.08  -0.13   0.08
    22   8     0.01  -0.05  -0.03     0.00  -0.16  -0.13     0.00   0.04   0.03
    23   1     0.08   0.01  -0.02     0.18  -0.04   0.09    -0.04   0.03  -0.03
    24   8    -0.01  -0.01   0.01    -0.01  -0.01   0.01    -0.03  -0.04   0.05
    25   1     0.10  -0.11  -0.07     0.06  -0.08  -0.07     0.30  -0.39  -0.36
    26   1    -0.02   0.12   0.00    -0.02   0.11   0.00    -0.09   0.54   0.01
    27   8     0.00   0.03  -0.03     0.03   0.01  -0.01     0.01   0.01  -0.01
    28   1     0.13  -0.20  -0.07    -0.43   0.06  -0.11    -0.04  -0.15  -0.07
    29   1     0.07  -0.06   0.04     0.08  -0.08   0.27    -0.04   0.06   0.13
    30  29     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    637.5437               655.6126               682.0276
 Red. masses --      1.2414                 2.2822                 1.1798
 Frc consts  --      0.2973                 0.5780                 0.3234
 IR Inten    --    352.2539                10.3393               264.8441
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.06   0.03   0.09     0.00   0.00  -0.01
     2   6    -0.03  -0.01   0.00     0.20   0.06   0.05     0.01   0.00  -0.01
     3   7     0.01   0.01  -0.01    -0.08   0.03  -0.04     0.00   0.00   0.02
     4   1     0.03  -0.02  -0.01    -0.04   0.03   0.10    -0.01  -0.01  -0.03
     5   1     0.00  -0.01   0.02    -0.12   0.02   0.00    -0.01  -0.01   0.00
     6   1     0.00   0.00   0.02    -0.15   0.01  -0.33     0.00   0.01  -0.09
     7   1     0.00  -0.01   0.00     0.14  -0.21   0.00     0.00  -0.08   0.05
     8   8     0.01  -0.02   0.00    -0.06   0.06  -0.01    -0.01   0.02   0.00
     9   8    -0.01   0.02  -0.01     0.02  -0.14  -0.04     0.00  -0.03   0.02
    10   1    -0.02  -0.02   0.02     0.17   0.14  -0.02     0.01   0.00  -0.01
    11   1     0.00  -0.03   0.03    -0.21  -0.02   0.00     0.03   0.03  -0.04
    12   6    -0.05   0.02  -0.04    -0.02   0.01  -0.02     0.00   0.00   0.00
    13   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.05   0.08     0.00  -0.02   0.04     0.00   0.01  -0.01
    16   1     0.06   0.06   0.00     0.03   0.03   0.00     0.00  -0.01   0.00
    17   1     0.03   0.01  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    20   8     0.03  -0.06  -0.01     0.01  -0.03  -0.01     0.00   0.00   0.00
    21   1    -0.46  -0.20   0.51    -0.19  -0.07   0.21    -0.06  -0.02   0.06
    22   8     0.01   0.04   0.03     0.00   0.02   0.01     0.00   0.00   0.00
    23   1    -0.03   0.07  -0.03    -0.01   0.02  -0.02     0.01   0.00   0.00
    24   8     0.01   0.02  -0.03    -0.02  -0.02   0.04    -0.01  -0.01   0.02
    25   1    -0.12   0.18   0.18     0.14  -0.22  -0.24     0.10  -0.15  -0.16
    26   1     0.04  -0.25  -0.01    -0.06   0.33   0.01    -0.03   0.22   0.01
    27   8     0.03   0.01  -0.02     0.00   0.04  -0.01     0.01  -0.08   0.03
    28   1    -0.45   0.19  -0.08    -0.13  -0.18  -0.10    -0.20   0.77   0.22
    29   1     0.05  -0.03   0.21     0.26  -0.30   0.18    -0.18   0.19  -0.32
    30  29     0.00  -0.01   0.00     0.01   0.00   0.00     0.01   0.01  -0.01
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    744.5044               862.1737               868.6499
 Red. masses --      1.6104                 2.7192                 2.2071
 Frc consts  --      0.5259                 1.1909                 0.9812
 IR Inten    --    129.8112                56.9646                 5.8519
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03   0.03    -0.08   0.07   0.23     0.00   0.00   0.01
     2   6     0.11   0.04   0.08    -0.13  -0.01  -0.11    -0.01   0.00   0.00
     3   7    -0.04  -0.09  -0.12     0.09   0.00  -0.01     0.00   0.00   0.00
     4   1    -0.11   0.13   0.15     0.01   0.04   0.26     0.00   0.00   0.01
     5   1     0.10   0.06  -0.11     0.03   0.09   0.35     0.00   0.00   0.02
     6   1    -0.03  -0.09   0.48     0.00  -0.04   0.10     0.00   0.00   0.01
     7   1    -0.04   0.54  -0.32     0.33   0.19  -0.10     0.01   0.01   0.00
     8   8    -0.02   0.01  -0.01     0.00   0.09  -0.08     0.00   0.00   0.00
     9   8     0.01  -0.02  -0.01     0.05  -0.14  -0.04     0.00  -0.01   0.00
    10   1     0.08   0.13  -0.01    -0.08  -0.14  -0.32     0.00  -0.01  -0.01
    11   1    -0.14   0.06   0.02     0.18  -0.22  -0.06     0.01  -0.01   0.00
    12   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.03  -0.05   0.15
    13   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.13   0.16  -0.03
    14   7     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.01  -0.03
    15   1     0.00   0.00   0.00    -0.01  -0.02   0.02     0.08   0.45  -0.41
    16   1     0.00   0.00   0.00     0.00   0.01   0.01    -0.10  -0.28  -0.10
    17   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.03  -0.23  -0.04
    18   1     0.00   0.00   0.00    -0.01   0.02   0.01     0.13  -0.31  -0.12
    19   1     0.00   0.00   0.00     0.02  -0.01  -0.01    -0.34   0.18   0.08
    20   8     0.00   0.00   0.00     0.00   0.01   0.00    -0.05  -0.13  -0.05
    21   1     0.03   0.00  -0.04     0.02  -0.01  -0.02    -0.02  -0.03  -0.06
    22   8     0.00   0.00   0.00     0.00  -0.01   0.00    -0.04   0.06   0.01
    23   1     0.00   0.00   0.00     0.01   0.01  -0.01    -0.16  -0.17   0.16
    24   8     0.01   0.02  -0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    25   1    -0.07   0.15   0.18    -0.02   0.03   0.04     0.00   0.00   0.00
    26   1     0.04  -0.23  -0.01     0.01  -0.05   0.00     0.00  -0.01   0.00
    27   8    -0.01  -0.02   0.01     0.03   0.00  -0.01     0.00   0.00   0.00
    28   1     0.03   0.21   0.09    -0.03  -0.10  -0.05     0.00  -0.02   0.00
    29   1    -0.05   0.04  -0.13    -0.30   0.40   0.11    -0.02   0.02   0.01
    30  29     0.00   0.01   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    903.1544               938.2553               947.0564
 Red. masses --      1.2083                 1.5476                 1.6103
 Frc consts  --      0.5807                 0.8027                 0.8510
 IR Inten    --    152.9052                40.0365                47.6151
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.05     0.00   0.01   0.00     0.04   0.16  -0.02
     2   6     0.06   0.03   0.03     0.00   0.01   0.00    -0.02   0.08  -0.04
     3   7    -0.04   0.00   0.00     0.00   0.00   0.00    -0.03  -0.05  -0.01
     4   1     0.02  -0.05  -0.12     0.02  -0.03  -0.04     0.21  -0.34  -0.45
     5   1    -0.05  -0.04  -0.04    -0.01  -0.01   0.04    -0.18  -0.07   0.55
     6   1    -0.05   0.00  -0.04    -0.03  -0.01   0.01    -0.26  -0.15   0.18
     7   1    -0.06  -0.07   0.03     0.00   0.01   0.00    -0.02   0.09  -0.06
     8   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00  -0.06   0.05
     9   8    -0.01  -0.02   0.00     0.00  -0.01   0.00     0.04  -0.05  -0.02
    10   1     0.05   0.06   0.15     0.00  -0.01   0.02     0.02  -0.10   0.24
    11   1    -0.08  -0.02   0.04     0.00   0.00   0.00    -0.04   0.05  -0.06
    12   6     0.00   0.00   0.00     0.00  -0.07   0.12     0.00   0.01  -0.01
    13   6     0.00   0.00   0.00    -0.06   0.07  -0.09     0.00  -0.01   0.01
    14   7     0.00   0.00   0.00     0.03  -0.04  -0.06     0.00   0.00   0.01
    15   1     0.00   0.01  -0.01     0.17  -0.27   0.20    -0.01   0.02  -0.01
    16   1    -0.01  -0.02   0.00    -0.02   0.50   0.09     0.00  -0.04  -0.01
    17   1     0.00  -0.01  -0.01    -0.21   0.31   0.26     0.02  -0.02  -0.02
    18   1    -0.01   0.01   0.00     0.33  -0.21   0.08    -0.03   0.02  -0.01
    19   1    -0.01   0.01   0.00     0.28  -0.24   0.10    -0.02   0.02  -0.01
    20   8     0.00   0.01   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    21   1     0.02  -0.02  -0.03    -0.01   0.13   0.04     0.01   0.00  -0.01
    22   8     0.00   0.00   0.00    -0.03   0.04  -0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.08  -0.09   0.06     0.00   0.01  -0.01
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    27   8     0.06   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    28   1    -0.11  -0.23  -0.12     0.00   0.00   0.00     0.04   0.05   0.03
    29   1    -0.53   0.71   0.22    -0.02   0.02   0.00     0.09  -0.13  -0.05
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1034.9681              1049.6468              1064.7465
 Red. masses --      3.2736                 3.9167                 2.8916
 Frc consts  --      2.0660                 2.5425                 1.9314
 IR Inten    --     61.4794                21.2663                10.6342
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.27  -0.03   0.04    -0.01   0.00   0.00
     2   6     0.00   0.00   0.00    -0.16  -0.05   0.15     0.01   0.00  -0.01
     3   7    -0.01   0.00   0.00    -0.24  -0.01  -0.02     0.01   0.00   0.00
     4   1     0.01   0.00   0.01     0.18   0.11   0.16    -0.01   0.00   0.00
     5   1     0.01   0.00   0.00     0.36   0.00   0.09    -0.02   0.00  -0.01
     6   1     0.00   0.00   0.00    -0.05   0.08  -0.08    -0.01  -0.01   0.01
     7   1    -0.01   0.00   0.00    -0.37  -0.05   0.01     0.02   0.00   0.00
     8   8     0.00   0.00   0.00     0.05   0.15  -0.13     0.00  -0.01   0.01
     9   8     0.00   0.00   0.00     0.06  -0.07  -0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.01    -0.10  -0.19   0.55     0.01   0.01  -0.03
    11   1     0.01   0.00   0.00     0.13  -0.10  -0.04     0.00   0.00   0.00
    12   6     0.17   0.02   0.03     0.01  -0.01  -0.01     0.26  -0.06  -0.05
    13   6     0.20  -0.17  -0.09    -0.01   0.01   0.01    -0.12   0.05   0.06
    14   7    -0.17   0.13   0.06     0.01  -0.01   0.00     0.05  -0.07   0.03
    15   1     0.49  -0.24  -0.25    -0.04   0.01   0.03    -0.30   0.06   0.21
    16   1     0.12  -0.01   0.03     0.00   0.00  -0.01     0.05   0.02  -0.05
    17   1    -0.17   0.41   0.15     0.02  -0.04  -0.02     0.24  -0.29  -0.20
    18   1    -0.15   0.33   0.17    -0.01  -0.01  -0.01    -0.15   0.06  -0.06
    19   1     0.16  -0.05   0.01    -0.02   0.01  -0.01    -0.07   0.05  -0.11
    20   8    -0.05  -0.11  -0.05     0.00   0.00   0.00    -0.02  -0.07  -0.02
    21   1    -0.04   0.14   0.02     0.00   0.02   0.01    -0.03   0.25   0.07
    22   8    -0.10   0.07   0.03    -0.01   0.01   0.00    -0.15   0.14   0.02
    23   1     0.00  -0.03   0.07     0.04  -0.01  -0.02     0.57  -0.11  -0.26
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    29   1    -0.01   0.01   0.00     0.08  -0.11  -0.01    -0.02   0.02   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1090.7743              1121.9252              1124.3602
 Red. masses --      2.5144                 1.7415                 5.8390
 Frc consts  --      1.7626                 1.2915                 4.3491
 IR Inten    --     80.6219               128.8076               203.4842
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.07   0.03    -0.01   0.00  -0.01    -0.23  -0.04  -0.20
     2   6    -0.08   0.24  -0.09    -0.01   0.01   0.02    -0.21   0.16   0.35
     3   7    -0.06   0.02   0.00     0.01   0.00   0.00     0.21   0.01   0.01
     4   1    -0.20   0.15   0.09    -0.01   0.00  -0.01    -0.17   0.00  -0.14
     5   1     0.46   0.13  -0.06    -0.01   0.00  -0.01    -0.26  -0.05  -0.17
     6   1     0.28   0.17  -0.13     0.01   0.00   0.01     0.19  -0.01   0.09
     7   1    -0.20  -0.02   0.03    -0.02  -0.01   0.01    -0.26  -0.15   0.14
     8   8    -0.03  -0.13   0.10     0.00   0.00   0.00     0.03   0.05  -0.06
     9   8     0.06  -0.06  -0.02     0.01  -0.01   0.00     0.18  -0.15  -0.06
    10   1    -0.18   0.50  -0.24    -0.01   0.01   0.01    -0.20   0.17   0.18
    11   1     0.20  -0.18  -0.02    -0.02   0.01   0.00    -0.34   0.18  -0.02
    12   6     0.00   0.00   0.00    -0.03   0.11   0.06     0.01  -0.02  -0.01
    13   6     0.00   0.00   0.00    -0.04   0.13   0.03     0.00  -0.03   0.00
    14   7     0.00   0.00   0.00    -0.02  -0.11   0.03     0.01   0.02  -0.01
    15   1     0.00   0.00   0.00     0.32   0.10  -0.25    -0.07  -0.02   0.05
    16   1     0.00   0.00   0.00    -0.02   0.05  -0.02     0.00  -0.01   0.01
    17   1     0.00   0.00   0.00     0.26   0.10  -0.13    -0.05  -0.02   0.03
    18   1     0.00   0.00   0.00    -0.25   0.49   0.13     0.05  -0.10  -0.03
    19   1     0.00   0.00   0.00     0.43  -0.24  -0.27    -0.09   0.05   0.06
    20   8     0.00   0.00   0.00    -0.04  -0.07  -0.03     0.01   0.01   0.01
    21   1    -0.01   0.00   0.01    -0.01  -0.01  -0.05     0.00   0.02   0.01
    22   8     0.00   0.00   0.00     0.04  -0.04  -0.02    -0.01   0.01   0.00
    23   1     0.00   0.00   0.00     0.16   0.07  -0.04    -0.03   0.00   0.01
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.02
    26   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01  -0.03   0.01     0.00   0.00   0.00     0.03  -0.06   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1144.8749              1202.3686              1215.0301
 Red. masses --      1.8315                 2.1070                 1.0207
 Frc consts  --      1.4144                 1.7947                 0.8879
 IR Inten    --     42.9216               188.9261                16.9437
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
     3   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     4   1     0.00   0.00   0.00     0.01   0.00   0.01     0.14   0.01   0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.35  -0.11  -0.32
     6   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.33  -0.14   0.06
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.03  -0.03
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.02
    10   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.14   0.40   0.26
    11   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.44  -0.32  -0.03
    12   6     0.14   0.11  -0.11     0.01   0.19   0.12     0.00   0.00   0.00
    13   6    -0.04   0.01   0.13    -0.06  -0.07  -0.05     0.00   0.00   0.00
    14   7     0.01  -0.03  -0.07     0.05   0.04   0.01     0.00   0.00   0.00
    15   1     0.00   0.15  -0.12    -0.25  -0.19   0.31     0.00   0.00   0.00
    16   1    -0.48  -0.09   0.32     0.13   0.16  -0.05     0.00   0.00   0.00
    17   1    -0.23   0.20   0.21     0.01  -0.18  -0.04     0.00   0.00   0.00
    18   1     0.29  -0.22   0.05     0.02  -0.14  -0.09     0.00   0.00   0.00
    19   1     0.12  -0.16   0.12    -0.25   0.17   0.07     0.00   0.00   0.00
    20   8    -0.04  -0.05  -0.01    -0.04  -0.11  -0.07     0.00   0.00   0.00
    21   1    -0.03  -0.06  -0.02     0.05   0.37  -0.04     0.01   0.01  -0.01
    22   8     0.00  -0.02   0.01     0.05  -0.05  -0.01     0.00   0.00   0.00
    23   1    -0.42   0.11   0.17     0.09   0.56   0.20     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01   0.00   0.00     0.03   0.03   0.02
    29   1     0.00   0.00   0.00    -0.02   0.02  -0.01     0.02  -0.03   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1217.5500              1301.0462              1306.0649
 Red. masses --      1.0679                 1.2573                 1.2891
 Frc consts  --      0.9327                 1.2539                 1.2956
 IR Inten    --     33.7334                18.5083                69.4063
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.03   0.01    -0.01   0.00   0.01     0.08   0.00  -0.04
     2   6     0.00   0.02  -0.04     0.01   0.00  -0.01    -0.05  -0.01   0.06
     3   7    -0.01   0.00   0.02     0.01   0.00  -0.01    -0.06  -0.01   0.06
     4   1    -0.43  -0.04  -0.24     0.00   0.01   0.02     0.00  -0.04  -0.15
     5   1     0.08   0.04  -0.07     0.02   0.01   0.03    -0.13  -0.08  -0.16
     6   1     0.28   0.13  -0.18     0.01   0.00   0.03    -0.05   0.01  -0.19
     7   1     0.41   0.20  -0.12    -0.10  -0.03   0.02     0.63   0.24  -0.14
     8   8     0.01   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.00
    10   1     0.03  -0.15   0.60     0.01   0.00   0.09    -0.05   0.04  -0.53
    11   1     0.03  -0.01  -0.01     0.04  -0.03   0.00    -0.23   0.16   0.02
    12   6     0.00   0.00   0.00    -0.05   0.08   0.04    -0.01   0.01   0.01
    13   6     0.00   0.00   0.00     0.02  -0.05   0.06     0.00  -0.01   0.01
    14   7     0.00   0.00   0.00     0.01   0.03  -0.04     0.00   0.00  -0.01
    15   1     0.00   0.00   0.00     0.06   0.00  -0.05     0.01   0.00  -0.01
    16   1     0.00   0.00   0.00    -0.15  -0.14   0.13    -0.02  -0.02   0.02
    17   1     0.00   0.00   0.00    -0.13   0.07   0.09    -0.02   0.01   0.01
    18   1     0.00   0.00   0.00     0.17  -0.14   0.01     0.03  -0.02   0.00
    19   1     0.00   0.00   0.00    -0.04  -0.01   0.11    -0.01   0.00   0.02
    20   8     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    21   1    -0.01   0.00   0.01    -0.03  -0.33  -0.09    -0.01  -0.05  -0.01
    22   8     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    23   1     0.00   0.01   0.00     0.72  -0.15  -0.39     0.12  -0.01  -0.06
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.01   0.03
    26   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    29   1     0.02  -0.02   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1327.4447              1353.9863              1408.5166
 Red. masses --      1.3880                 1.3609                 1.1991
 Frc consts  --      1.4411                 1.4699                 1.4016
 IR Inten    --    118.2274                 8.1072                26.5018
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.07  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.05  -0.08   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     3   7    -0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.12  -0.09  -0.26    -0.01   0.00  -0.01    -0.01   0.00  -0.01
     5   1     0.16   0.07   0.38     0.02   0.01   0.01     0.01   0.00   0.00
     6   1     0.37   0.14  -0.12     0.00   0.00   0.00    -0.02   0.00   0.00
     7   1    -0.03   0.10  -0.04    -0.01   0.00   0.00     0.00  -0.01   0.00
     8   8    -0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   8    -0.04   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.04   0.32  -0.25     0.00   0.00  -0.01     0.01  -0.01  -0.01
    11   1     0.47  -0.35  -0.05     0.02  -0.01   0.00     0.01  -0.01   0.00
    12   6     0.00   0.00   0.00    -0.08  -0.09  -0.05    -0.03  -0.05  -0.05
    13   6     0.00   0.00   0.00     0.05   0.02   0.08    -0.05  -0.02   0.00
    14   7     0.00   0.00   0.00    -0.04  -0.01  -0.05     0.05   0.03   0.05
    15   1     0.00  -0.01   0.00    -0.12   0.21  -0.04     0.58  -0.20  -0.35
    16   1     0.00   0.01   0.00     0.12  -0.23  -0.06    -0.36   0.20   0.24
    17   1     0.00  -0.01   0.00    -0.11   0.18   0.07     0.08  -0.23  -0.06
    18   1     0.00   0.00   0.00     0.13  -0.03   0.06    -0.07  -0.10  -0.09
    19   1     0.00   0.00   0.00     0.14  -0.13   0.02    -0.15   0.16   0.01
    20   8     0.00   0.00   0.00     0.02  -0.02   0.00     0.01   0.00   0.01
    21   1    -0.01  -0.02   0.00     0.08   0.58   0.10     0.03   0.17   0.03
    22   8     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.01   0.01
    23   1    -0.01  -0.01   0.00     0.28   0.54  -0.05     0.11   0.28  -0.04
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.01   0.01   0.00     0.01   0.01   0.00     0.01   0.00   0.00
    29   1     0.01  -0.01   0.01    -0.02   0.02   0.00    -0.01   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1421.1298              1440.1731              1459.5376
 Red. masses --      1.2526                 1.2590                 1.2702
 Frc consts  --      1.4904                 1.5386                 1.5943
 IR Inten    --      6.9299                26.6602                56.0877
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.05  -0.02     0.00  -0.03   0.01     0.00   0.00   0.01
     2   6     0.00  -0.06  -0.07    -0.01  -0.11  -0.03     0.00   0.00   0.00
     3   7    -0.03  -0.06   0.03     0.02   0.06  -0.02     0.00   0.00   0.00
     4   1     0.43   0.07   0.29    -0.31  -0.06  -0.21    -0.03  -0.01  -0.03
     5   1    -0.18  -0.03   0.06     0.32   0.08   0.19    -0.01   0.00  -0.01
     6   1     0.47   0.15  -0.14    -0.37  -0.11   0.13    -0.02  -0.01   0.02
     7   1    -0.03   0.12  -0.04     0.07  -0.12   0.04    -0.01  -0.01   0.01
     8   8     0.00   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     9   8     0.04   0.00   0.01     0.05   0.01   0.01     0.00   0.00   0.00
    10   1    -0.16   0.44   0.23    -0.21   0.59   0.10     0.00   0.01  -0.01
    11   1    -0.26   0.20   0.03    -0.25   0.21   0.02     0.00   0.00   0.00
    12   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.02  -0.07   0.02
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.03  -0.06
    14   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03   0.02
    15   1     0.02   0.00  -0.01     0.00   0.00  -0.01    -0.22   0.00   0.27
    16   1    -0.01   0.00   0.01     0.01   0.00   0.00    -0.44  -0.02   0.20
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.02  -0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.10   0.04
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.09
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03  -0.03
    21   1    -0.01   0.00   0.00     0.01   0.02   0.00    -0.04  -0.46  -0.14
    22   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    23   1     0.01   0.04   0.01    -0.01  -0.02  -0.01     0.12   0.56   0.15
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.04  -0.03  -0.02    -0.02  -0.02  -0.01    -0.01  -0.01   0.00
    29   1     0.00   0.02  -0.02     0.00   0.02  -0.02     0.01  -0.01   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1477.5058              1483.6877              1549.6630
 Red. masses --      1.2700                 1.3560                 1.0777
 Frc consts  --      1.6334                 1.7587                 1.5249
 IR Inten    --     30.1401                 4.1729                 8.9641
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.02     0.07   0.06   0.13     0.07  -0.01  -0.03
     2   6     0.00   0.00   0.00    -0.02  -0.03  -0.01     0.00   0.00  -0.01
     3   7     0.00   0.00  -0.01     0.01  -0.03  -0.04     0.01   0.00  -0.01
     4   1    -0.04  -0.03  -0.05    -0.29  -0.22  -0.40    -0.47   0.48   0.19
     5   1    -0.05  -0.01  -0.05    -0.43  -0.04  -0.47    -0.45  -0.33   0.42
     6   1     0.02   0.00   0.01     0.29   0.08   0.05     0.02   0.00   0.00
     7   1    -0.04  -0.01   0.01    -0.35  -0.07   0.03    -0.06  -0.01   0.00
     8   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.01  -0.01    -0.06   0.12  -0.11     0.00   0.02  -0.01
    11   1    -0.01   0.01   0.00    -0.07   0.06   0.01    -0.01   0.01   0.00
    12   6     0.06  -0.05   0.02    -0.01   0.01   0.00     0.00   0.00   0.00
    13   6    -0.09   0.00   0.07     0.01   0.00  -0.01     0.00   0.00   0.00
    14   7     0.00   0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.26  -0.04  -0.20    -0.02   0.01   0.01     0.00   0.01  -0.01
    16   1     0.55  -0.09  -0.31    -0.05   0.01   0.03     0.00   0.01   0.00
    17   1    -0.07   0.00   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.08  -0.10  -0.02    -0.01   0.01   0.00     0.00   0.00   0.00
    19   1     0.01  -0.01   0.07     0.00   0.00  -0.01     0.00   0.00   0.00
    20   8    -0.03   0.03  -0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    21   1    -0.06  -0.46  -0.12     0.01   0.08   0.03     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02   0.40   0.17    -0.01  -0.07  -0.03     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00  -0.01
    26   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01  -0.01   0.00    -0.01  -0.01   0.00    -0.01   0.00   0.00
    29   1     0.01  -0.01   0.00     0.00   0.00  -0.01     0.00   0.00  -0.01
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1552.7278              1595.1169              1678.9686
 Red. masses --      1.0780                 1.1733                 1.0829
 Frc consts  --      1.5313                 1.7590                 1.7985
 IR Inten    --     10.8188               196.2207                70.1007
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.02
     4   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.01
     5   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.19  -0.08  -0.35
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.25   0.29  -0.05
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    12   6     0.00  -0.01   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    13   6     0.01  -0.07   0.01     0.01  -0.01   0.00     0.00   0.00   0.00
    14   7     0.00  -0.02   0.00    -0.07   0.07   0.04     0.00   0.00   0.00
    15   1    -0.32   0.44  -0.43    -0.06   0.04   0.00     0.00   0.00   0.00
    16   1     0.17   0.65   0.23    -0.01   0.03   0.03     0.00   0.00   0.00
    17   1     0.00   0.01   0.02     0.22  -0.33  -0.32     0.00   0.00   0.00
    18   1    -0.03   0.04   0.00     0.19  -0.54  -0.06     0.00   0.00   0.00
    19   1    -0.02   0.00  -0.01     0.55  -0.20  -0.20     0.00   0.00   0.00
    20   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02  -0.08  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.04   0.05   0.01    -0.01  -0.03   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.03
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.18   0.49
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.48  -0.03
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.17  -0.14  -0.08
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.27
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1694.0916              1718.5011              1723.1349
 Red. masses --      1.0770                 1.0397                 1.0727
 Frc consts  --      1.8211                 1.8090                 1.8766
 IR Inten    --    314.0639                57.2806                23.0426
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     3   7    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.04   0.01  -0.03
     4   1     0.01   0.01   0.01     0.00   0.00   0.00     0.03   0.01   0.01
     5   1    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
     6   1     0.11   0.05   0.20     0.00   0.00   0.00     0.22   0.09   0.49
     7   1     0.13  -0.20   0.04     0.00   0.00   0.00     0.30  -0.41   0.08
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.03  -0.01
    11   1    -0.04   0.01   0.01     0.00   0.00   0.00     0.05  -0.02  -0.01
    12   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    14   7     0.00   0.00   0.00    -0.03   0.01  -0.04     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01  -0.02  -0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.03   0.04   0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.23  -0.26  -0.32     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.37   0.32   0.40     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.10  -0.18   0.57     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.01  -0.01     0.00   0.01   0.00     0.00   0.01   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    24   8    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.00  -0.02  -0.01
    25   1     0.01   0.14   0.39     0.00   0.00   0.00     0.00   0.06   0.18
    26   1     0.17   0.40  -0.02     0.00   0.00   0.00     0.08   0.19  -0.01
    27   8    -0.02  -0.02  -0.04     0.00   0.00   0.00     0.01   0.01   0.03
    28   1     0.34   0.27   0.15     0.00   0.00   0.00    -0.27  -0.21  -0.12
    29   1    -0.04  -0.03   0.55     0.00   0.00   0.00     0.03   0.02  -0.46
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1734.3813              3075.3578              3087.9814
 Red. masses --      1.0403                 1.0768                 1.0775
 Frc consts  --      1.8438                 6.0005                 6.0535
 IR Inten    --     60.6023                10.8537                 8.6289
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.02  -0.01
     3   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04   0.04
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.95   0.28   0.02
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.03   0.02  -0.07     0.00   0.00   0.00
    13   6    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   7    -0.03  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.04  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02   0.00  -0.01    -0.02   0.02  -0.03     0.00   0.00   0.00
    17   1     0.45   0.52  -0.20     0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.37  -0.20   0.22     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.30   0.26  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01  -0.01   0.00     0.43  -0.25   0.86     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3182.5545              3207.1425              3248.2670
 Red. masses --      1.0622                 1.0596                 1.1087
 Frc consts  --      6.3388                 6.4212                 6.8926
 IR Inten    --     12.3938                 1.0478                 1.7935
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.01   0.05     0.00   0.00   0.00     0.01  -0.09   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.32   0.58  -0.52     0.00   0.00   0.00     0.20   0.35  -0.32
     5   1     0.21  -0.47  -0.09     0.00   0.00   0.00    -0.35   0.76   0.16
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.05   0.02   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.06  -0.03     0.00   0.00   0.00
    14   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.29  -0.45  -0.31     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.35  -0.27   0.65     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01  -0.01   0.03     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3278.7849              3519.1664              3588.8032
 Red. masses --      1.1127                 1.0382                 1.0629
 Frc consts  --      7.0478                 7.5752                 8.0656
 IR Inten    --      0.6664                84.3404              1069.6966
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.17  -0.01
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.06   0.16
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.02
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6    -0.05  -0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    14   7     0.00   0.00   0.00     0.01  -0.05  -0.02     0.00   0.00   0.00
    15   1     0.37   0.58   0.38     0.00   0.01   0.01     0.00   0.00   0.00
    16   1     0.26  -0.22   0.50     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.02    -0.27   0.10  -0.33     0.03  -0.01   0.03
    18   1     0.00   0.00   0.00    -0.21  -0.14   0.30     0.02   0.01  -0.03
    19   1    -0.01  -0.01   0.00     0.38   0.67   0.25     0.02   0.03   0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.05
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04  -0.01
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.09
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.74   0.60   0.04
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3591.2837              3595.4509              3622.3655
 Red. masses --      1.0542                 1.0866                 1.0930
 Frc consts  --      8.0107                 8.2758                 8.4503
 IR Inten    --    113.8052               135.3946               174.5234
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.03  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.26   0.65   0.04     0.00  -0.01   0.00     0.00   0.00   0.00
     7   1    -0.09  -0.23  -0.62     0.00   0.00   0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   7     0.00   0.00   0.00    -0.07  -0.03  -0.02     0.01   0.03  -0.07
    15   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.01  -0.01   0.01
    17   1     0.01  -0.01   0.02     0.41  -0.17   0.52     0.36  -0.14   0.43
    18   1     0.01   0.01  -0.01     0.24   0.15  -0.35    -0.45  -0.28   0.61
    19   1     0.01   0.02   0.01     0.26   0.47   0.17    -0.03  -0.05  -0.03
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   8    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01  -0.01   0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    29   1     0.19   0.15   0.01    -0.06  -0.05   0.00     0.00   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3640.9639              3836.7697              3916.7221
 Red. masses --      1.0906                 1.0668                 1.0450
 Frc consts  --      8.5185                 9.2529                 9.4452
 IR Inten    --     68.9500               431.4657               137.1641
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.01  -0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.26   0.64   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.10   0.22   0.68     0.00   0.00   0.00     0.00   0.00   0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.05   0.01  -0.04     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.74  -0.18   0.64     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04  -0.02
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.36   0.63  -0.27
    26   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.06   0.02   0.63
    27   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.02  -0.02   0.07     0.00  -0.01   0.02
    29   1     0.00   0.00   0.00    -0.07  -0.05   0.00     0.00   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3936.4348              3967.5807              4002.2371
 Red. masses --      1.0679                 1.0672                 1.0847
 Frc consts  --      9.7496                 9.8984                10.2369
 IR Inten    --    228.5570               196.8262               273.9730
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   8     0.00   0.00   0.00    -0.03  -0.04  -0.04     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    11   1    -0.03  -0.03  -0.04     0.44   0.58   0.68     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.06   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.06
    25   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.30  -0.51   0.20
    26   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.06   0.04   0.77
    27   8     0.02   0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.24  -0.27   0.92    -0.01  -0.01   0.05     0.00   0.00   0.00
    29   1    -0.06  -0.04  -0.02    -0.03  -0.02   0.00     0.00   0.00   0.00
    30  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  7 and mass  14.00307
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  8 and mass  15.99491
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  7 and mass  14.00307
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  8 and mass  15.99491
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  8 and mass  15.99491
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number 29 and mass  62.92960
 Atom    31 has atomic number 17 and mass  34.96885
 Molecular mass:   287.00711 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2535.856456091.794356908.18158
           X            0.99994  -0.00194  -0.01051
           Y            0.00254   0.99836   0.05723
           Z            0.01038  -0.05725   0.99831
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03416     0.01422     0.01254
 Rotational constants (GHZ):           0.71169     0.29626     0.26125
 Zero-point vibrational energy     685654.3 (Joules/Mol)
                                  163.87532 (Kcal/Mol)
 Warning -- explicit consideration of  33 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     42.59    61.83    75.67    77.21    90.48
          (Kelvin)            118.15   125.54   135.10   153.78   169.39
                              213.56   222.92   237.56   248.79   289.81
                              305.22   337.65   375.34   383.52   419.64
                              451.91   494.05   500.64   522.18   541.72
                              559.32   629.07   641.87   693.83   753.77
                              790.18   842.70   873.80   917.28   943.28
                              981.28  1071.17  1240.47  1249.79  1299.44
                             1349.94  1362.60  1489.09  1510.21  1531.93
                             1569.38  1614.20  1617.70  1647.22  1729.94
                             1748.16  1751.78  1871.91  1879.13  1909.89
                             1948.08  2026.54  2044.69  2072.09  2099.95
                             2125.80  2134.69  2229.62  2234.03  2295.01
                             2415.66  2437.42  2472.54  2479.20  2495.38
                             4424.75  4442.91  4578.98  4614.36  4673.53
                             4717.43  5063.29  5163.48  5167.05  5173.05
                             5211.77  5238.53  5520.25  5635.28  5663.64
                             5708.46  5758.32
 
 Zero-point correction=                           0.261152 (Hartree/Particle)
 Thermal correction to Energy=                    0.282076
 Thermal correction to Enthalpy=                  0.283020
 Thermal correction to Gibbs Free Energy=         0.209535
 Sum of electronic and zero-point Energies=          -2823.380299
 Sum of electronic and thermal Energies=             -2823.359375
 Sum of electronic and thermal Enthalpies=           -2823.358431
 Sum of electronic and thermal Free Energies=        -2823.431916
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  177.005             71.658            154.664
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.861
 Rotational               0.889              2.981             33.034
 Vibrational            175.228             65.696             77.391
 Vibration     1          0.593              1.984              5.856
 Vibration     2          0.595              1.980              5.117
 Vibration     3          0.596              1.977              4.717
 Vibration     4          0.596              1.976              4.678
 Vibration     5          0.597              1.972              4.364
 Vibration     6          0.600              1.961              3.840
 Vibration     7          0.601              1.958              3.721
 Vibration     8          0.603              1.954              3.577
 Vibration     9          0.606              1.944              3.325
 Vibration    10          0.608              1.935              3.137
 Vibration    11          0.618              1.904              2.692
 Vibration    12          0.620              1.897              2.611
 Vibration    13          0.624              1.885              2.490
 Vibration    14          0.626              1.876              2.404
 Vibration    15          0.638              1.838              2.120
 Vibration    16          0.643              1.822              2.025
 Vibration    17          0.654              1.788              1.843
 Vibration    18          0.669              1.744              1.656
 Vibration    19          0.672              1.734              1.618
 Vibration    20          0.687              1.689              1.464
 Vibration    21          0.702              1.647              1.341
 Vibration    22          0.722              1.589              1.196
 Vibration    23          0.726              1.579              1.175
 Vibration    24          0.737              1.549              1.110
 Vibration    25          0.747              1.520              1.053
 Vibration    26          0.757              1.494              1.005
 Vibration    27          0.798              1.389              0.835
 Vibration    28          0.805              1.369              0.808
 Vibration    29          0.838              1.289              0.704
 Vibration    30          0.879              1.197              0.601
 Vibration    31          0.904              1.141              0.546
 Vibration    32          0.943              1.062              0.475
 Vibration    33          0.966              1.016              0.437
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.417778D-96        -96.379055       -221.920974
 Total V=0       0.552389D+24         23.742245         54.668540
 Vib (Bot)       0.295568-111       -111.529342       -256.805800
 Vib (Bot)    1  0.699460D+01          0.844763          1.945138
 Vib (Bot)    2  0.481381D+01          0.682489          1.571490
 Vib (Bot)    3  0.392970D+01          0.594359          1.368563
 Vib (Bot)    4  0.385065D+01          0.585534          1.348241
 Vib (Bot)    5  0.328255D+01          0.516211          1.188620
 Vib (Bot)    6  0.250702D+01          0.399159          0.919096
 Vib (Bot)    7  0.235752D+01          0.372455          0.857609
 Vib (Bot)    8  0.218811D+01          0.340069          0.783038
 Vib (Bot)    9  0.191742D+01          0.282718          0.650983
 Vib (Bot)   10  0.173674D+01          0.239735          0.552010
 Vib (Bot)   11  0.136671D+01          0.135678          0.312410
 Vib (Bot)   12  0.130682D+01          0.116215          0.267594
 Vib (Bot)   13  0.122248D+01          0.087241          0.200881
 Vib (Bot)   14  0.116434D+01          0.066078          0.152151
 Vib (Bot)   15  0.989371D+00         -0.004641         -0.010686
 Vib (Bot)   16  0.935458D+00         -0.028976         -0.066719
 Vib (Bot)   17  0.837542D+00         -0.076993         -0.177284
 Vib (Bot)   18  0.744210D+00         -0.128305         -0.295433
 Vib (Bot)   19  0.726293D+00         -0.138888         -0.319802
 Vib (Bot)   20  0.655061D+00         -0.183718         -0.423026
 Vib (Bot)   21  0.600587D+00         -0.221424         -0.509847
 Vib (Bot)   22  0.539593D+00         -0.267934         -0.616941
 Vib (Bot)   23  0.530925D+00         -0.274967         -0.633134
 Vib (Bot)   24  0.504031D+00         -0.297543         -0.685118
 Vib (Bot)   25  0.481378D+00         -0.317514         -0.731103
 Vib (Bot)   26  0.462235D+00         -0.335138         -0.771683
 Vib (Bot)   27  0.396250D+00         -0.402031         -0.925711
 Vib (Bot)   28  0.385600D+00         -0.413863         -0.952954
 Vib (Bot)   29  0.346149D+00         -0.460737         -1.060885
 Vib (Bot)   30  0.307003D+00         -0.512858         -1.180899
 Vib (Bot)   31  0.285967D+00         -0.543684         -1.251879
 Vib (Bot)   32  0.258680D+00         -0.587238         -1.352165
 Vib (Bot)   33  0.244014D+00         -0.612585         -1.410528
 Vib (V=0)       0.390803D+09          8.591958         19.783714
 Vib (V=0)    1  0.751244D+01          0.875781          2.016561
 Vib (V=0)    2  0.533971D+01          0.727518          1.675171
 Vib (V=0)    3  0.446138D+01          0.649469          1.495458
 Vib (V=0)    4  0.438297D+01          0.641769          1.477727
 Vib (V=0)    5  0.382041D+01          0.582110          1.340358
 Vib (V=0)    6  0.305640D+01          0.485210          1.117237
 Vib (V=0)    7  0.290996D+01          0.463886          1.068138
 Vib (V=0)    8  0.274451D+01          0.438465          1.009603
 Vib (V=0)    9  0.248154D+01          0.394722          0.908881
 Vib (V=0)   10  0.230728D+01          0.363101          0.836070
 Vib (V=0)   11  0.195530D+01          0.291214          0.670545
 Vib (V=0)   12  0.189920D+01          0.278571          0.641435
 Vib (V=0)   13  0.182078D+01          0.260257          0.599264
 Vib (V=0)   14  0.176715D+01          0.247274          0.569370
 Vib (V=0)   15  0.160854D+01          0.206431          0.475325
 Vib (V=0)   16  0.156070D+01          0.193319          0.445134
 Vib (V=0)   17  0.147544D+01          0.168921          0.388954
 Vib (V=0)   18  0.139658D+01          0.145064          0.334023
 Vib (V=0)   19  0.138176D+01          0.140433          0.323358
 Vib (V=0)   20  0.132408D+01          0.121914          0.280717
 Vib (V=0)   21  0.128148D+01          0.107711          0.248013
 Vib (V=0)   22  0.123564D+01          0.091891          0.211586
 Vib (V=0)   23  0.122930D+01          0.089659          0.206447
 Vib (V=0)   24  0.120996D+01          0.082772          0.190590
 Vib (V=0)   25  0.119406D+01          0.077027          0.177362
 Vib (V=0)   26  0.118093D+01          0.072223          0.166299
 Vib (V=0)   27  0.113798D+01          0.056133          0.129252
 Vib (V=0)   28  0.113142D+01          0.053623          0.123471
 Vib (V=0)   29  0.110813D+01          0.044590          0.102672
 Vib (V=0)   30  0.108673D+01          0.036121          0.083172
 Vib (V=0)   31  0.107600D+01          0.031813          0.073251
 Vib (V=0)   32  0.106295D+01          0.026514          0.061050
 Vib (V=0)   33  0.105637D+01          0.023814          0.054835
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.191115D+09          8.281294         19.068385
 Rotational      0.369797D+07          6.567963         15.123294
 
                                                      Gly_H_Neu_CuCl_H2O_nodisp
                                                             IR Spectrum
 
     4333  3   33333 3      33 33 33                           1111111111111111111111111111                                          
     0999  8   66555 5      22 21 00                           77766555444444333322211100009998876666555444333333222222111111        
     0631  3   42998 1      74 08 87                           3219795587642052001104229653430664853084284387644196631076541098865543
     2867  7   12519 9      98 73 85                           4394953048001947618525421505783925268769426797383427152135588747234330
 
     XXXX  X   XXXXX X      XX XX XX                           XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XXXX  X    XXXX X                                            X X         X    X XXX     X  XX X         XXX                     
     XXXX  X    XX X                                              X X              X X       X   X X         XX                      
     XXX   X       X                                              X X              X X           X X         X                       
     X     X       X                                              X                              X X                                 
           X       X                                              X                                X                                 
           X       X                                                                               X                                 
           X       X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
                   X                                                                                                                 
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001951   -0.000004976    0.000005824
      2        6           0.000000679   -0.000005826    0.000007630
      3        7           0.000002409   -0.000002269    0.000003155
      4        1           0.000004528   -0.000005491    0.000007160
      5        1           0.000000957   -0.000005676    0.000005790
      6        1           0.000003559   -0.000001659    0.000003364
      7        1           0.000003515   -0.000001027    0.000003244
      8        8          -0.000002437   -0.000006538    0.000004368
      9        8           0.000001199   -0.000006010    0.000005942
     10        1           0.000000517   -0.000008396    0.000008377
     11        1           0.000000940   -0.000006909    0.000006825
     12        6           0.000002005    0.000004923   -0.000004440
     13        6          -0.000001185    0.000005847   -0.000006464
     14        7          -0.000000220    0.000007491   -0.000007133
     15        1          -0.000001443    0.000007397   -0.000007446
     16        1          -0.000002964    0.000004238   -0.000005618
     17        1           0.000001445    0.000008764   -0.000007473
     18        1          -0.000002406    0.000007611   -0.000008166
     19        1           0.000000528    0.000006238   -0.000005540
     20        8           0.000002270    0.000003119   -0.000001623
     21        1           0.000001383    0.000002313   -0.000001706
     22        8           0.000000972    0.000003263   -0.000002460
     23        1           0.000003845    0.000006650   -0.000004496
     24        8          -0.000002747   -0.000000368   -0.000000561
     25        1          -0.000004141   -0.000000542   -0.000001299
     26        1          -0.000000373   -0.000001219   -0.000000344
     27        8          -0.000001034   -0.000001946    0.000001460
     28        1          -0.000003431   -0.000002068    0.000000446
     29        1          -0.000000709   -0.000003355    0.000002726
     30       29          -0.000002911   -0.000003416    0.000001281
     31       17          -0.000006700   -0.000000162   -0.000002821
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008764 RMS     0.000004375
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Apr  1 10:33:09 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0297\Freq\UBHandHLYP\6-311++G(d,p)\C4H17Cl1Cu1N2O6(2+
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 @


 VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE,
 VICES ARE PICKED UP AT SOME OTHER JOINT.
 Job cpu time:      11 days 13 hours 25 minutes 30.9 seconds.
 File lengths (MBytes):  RWF=   1686 Int=      0 D2E=      0 Chk=     38 Scr=      2
 Normal termination of Gaussian 09 at Thu Apr  1 10:33:09 2021.
